3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C83H105ClN26O10 — CID 158027323

IUPAC3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)cc2c(C(=O)NC3CC3)cnn12.[C-]#[N+]CCN1CCCC(n2cccc(N)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1
InChIInChI=1S/C29H37N9O4.C24H29N9O2.C17H21ClN4O3.C13H18N4O/c1-29(2,3)42-28(41)35(5)24-16-23(34-25-21(17-31-38(24)25)26(39)32-19-10-11-19)33-22-9-7-14-37(27(22)40)20-8-6-13-36(18-20)15-12-30-4;1-25-9-12-31-10-3-5-17(15-31)32-11-4-6-19(24(32)35)29-20-13-21(26-2)33-22(30-20)18(14-27-33)23(34)28-16-7-8-16;1-17(2,3)25-16(24)21(4)14-8-10(18)7-13-12(9-19-22(13)14)15(23)20-11-5-6-11;1-15-6-9-16-7-2-4-11(10-16)17-8-3-5-12(14)13(17)18/h7,9,14,16-17,19-20H,6,8,10-13,15,18H2,1-3,5H3,(H,32,39)(H,33,34);4,6,11,13-14,16-17,26H,3,5,7-10,12,15H2,2H3,(H,28,34)(H,29,30);7-9,11H,5-6H2,1-4H3,(H,20,23);3,5,8,11H,2,4,6-7,9-10,14H2
InChIKeyFGTHSZCFIWVYQK-UHFFFAOYSA-N
MW1662.38 g/mol
LogP9.82
Rot. Bonds22

About 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158027323) has the molecular formula C83H105ClN26O10 and a molecular weight of 1662.38 g/mol. Its IUPAC name is 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158027323
Molecular FormulaC83H105ClN26O10
Molecular Weight1662.38 g/mol
Exact Mass1660.82
IUPAC Name3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)cc2c(C(=O)NC3CC3)cnn12.[C-]#[N+]CCN1CCCC(n2cccc(N)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1
InChIInChI=1S/C29H37N9O4.C24H29N9O2.C17H21ClN4O3.C13H18N4O/c1-29(2,3)42-28(41)35(5)24-16-23(34-25-21(17-31-38(24)25)26(39)32-19-10-11-19)33-22-9-7-14-37(27(22)40)20-8-6-13-36(18-20)15-12-30-4;1-25-9-12-31-10-3-5-17(15-31)32-11-4-6-19(24(32)35)29-20-13-21(26-2)33-22(30-20)18(14-27-33)23(34)28-16-7-8-16;1-17(2,3)25-16(24)21(4)14-8-10(18)7-13-12(9-19-22(13)14)15(23)20-11-5-6-11;1-15-6-9-16-7-2-4-11(10-16)17-8-3-5-12(14)13(17)18/h7,9,14,16-17,19-20H,6,8,10-13,15,18H2,1-3,5H3,(H,32,39)(H,33,34);4,6,11,13-14,16-17,26H,3,5,7-10,12,15H2,2H3,(H,28,34)(H,29,30);7-9,11H,5-6H2,1-4H3,(H,20,23);3,5,8,11H,2,4,6-7,9-10,14H2
InChIKeyFGTHSZCFIWVYQK-UHFFFAOYSA-N
XLogP9.82
TPSA374.97 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.38
LogP ≤ 59.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

US10065963, Example 132
CID 129098030
tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156828874
tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829145
tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 156829546
(1R,3S,5R)-2-(2-(3-acetyl-7-methyl-5-(2-methylpyr-azolo[1,5-a]pyrimidin-6-yl)-1H-pyrrolo[2,3-c]pyr-idin-1-yl)acetyl)-N-(3-chloro-6-(trifluoromethyl)-pyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156837350
[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde
CID 159087193
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786660
bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
CID 121268223
tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 156829192
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[5-(3-chloroanilino)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 157111888
tert-butyl (3R)-3-[7-chloro-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;4-[7-chloro-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 157136960
bis(3-amino-1-(6-methyl-3-pyridinyl)pyridin-2-one);3-amino-1H-pyridin-2-one;5-bromo-2-methylpyridine;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-7-(methylamino)-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157146217

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158027323) is 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C(=O)OC(C)(C)C)c1cc(Cl)cc2c(C(=O)NC3CC3)cnn12.[C-]#[N+]CCN1CCCC(n2cccc(N)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1.[C-]#[N+]CCN1CCCC(n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC5)c4n3)c2=O)C1.
What is the InChIKey of 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FGTHSZCFIWVYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O4.C24H29N9O2.C17H21ClN4O3.C13H18N4O/c1-29(2,3)42-28(41)35(5)24-16-23(34-25-21(17-31-38(24)25)26(39)32-19-10-11-19)33-22-9-7-14-37(27(22)40)20-8-6-13-36(18-20)15-12-30-4;1-25-9-12-31-10-3-5-17(15-31)32-11-4-6-19(24(32)35)29-20-13-21(26-2)33-22(30-20)18(14-27-33)23(34)28-16-7-8-16;1-17(2,3)25-16(24)21(4)14-8-10(18)7-13-12(9-19-22(13)14)15(23)20-11-5-6-11;1-15-6-9-16-7-2-4-11(10-16)17-8-3-5-12(14)13(17)18/h7,9,14,16-17,19-20H,6,8,10-13,15,18H2,1-3,5H3,(H,32,39)(H,33,34);4,6,11,13-14,16-17,26H,3,5,7-10,12,15H2,2H3,(H,28,34)(H,29,30);7-9,11H,5-6H2,1-4H3,(H,20,23);3,5,8,11H,2,4,6-7,9-10,14H2.
What are the key properties of 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1662.38 g/mol, XLogP of 9.82, 22 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2-isocyanoethyl)piperidin-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyridin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158027323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).