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

C51H50Cl2N12O4 — CID 157136960

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1.O=C(Nc1ccccn1)c1ccc(-c2nn([C@@H]3CCCNC3)c3c(Cl)cncc23)cc1
InChIInChI=1S/C28H29ClN6O3.C23H21ClN6O/c1-28(2,3)38-27(37)34-14-6-7-20(17-34)35-25-21(15-30-16-22(25)29)24(33-35)18-9-11-19(12-10-18)26(36)32-23-8-4-5-13-31-23;24-19-14-26-13-18-21(29-30(22(18)19)17-4-3-10-25-12-17)15-6-8-16(9-7-15)23(31)28-20-5-1-2-11-27-20/h4-5,8-13,15-16,20H,6-7,14,17H2,1-3H3,(H,31,32,36);1-2,5-9,11,13-14,17,25H,3-4,10,12H2,(H,27,28,31)/t20-;17-/m11/s1
InChIKeyAJSRZOZRYAGXDC-GPIYMFQDSA-N
MW965.95 g/mol
LogP10.29
Rot. Bonds8

About 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

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 (PubChem CID 157136960) has the molecular formula C51H50Cl2N12O4 and a molecular weight of 965.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157136960
Molecular FormulaC51H50Cl2N12O4
Molecular Weight965.95 g/mol
Exact Mass964.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1.O=C(Nc1ccccn1)c1ccc(-c2nn([C@@H]3CCCNC3)c3c(Cl)cncc23)cc1
InChIInChI=1S/C28H29ClN6O3.C23H21ClN6O/c1-28(2,3)38-27(37)34-14-6-7-20(17-34)35-25-21(15-30-16-22(25)29)24(33-35)18-9-11-19(12-10-18)26(36)32-23-8-4-5-13-31-23;24-19-14-26-13-18-21(29-30(22(18)19)17-4-3-10-25-12-17)15-6-8-16(9-7-15)23(31)28-20-5-1-2-11-27-20/h4-5,8-13,15-16,20H,6-7,14,17H2,1-3H3,(H,31,32,36);1-2,5-9,11,13-14,17,25H,3-4,10,12H2,(H,27,28,31)/t20-;17-/m11/s1
InChIKeyAJSRZOZRYAGXDC-GPIYMFQDSA-N
XLogP10.29
TPSA186.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.95
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

Tert-Butyl 6-((2-Chloro-4-(Dimethylcarbamoyl)phenyl)amino)-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate
CID 68310278
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Tert-butyl 6-[2-chloro-4-(4-methoxypiperidine-1-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
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4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 130271687
US9718828, Example, 382
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(E)-N-[4-[(3S)-3-[[4-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
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(E)-N-[4-[(3S)-3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
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N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
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4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
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US10954241, Example 90
CID 138522621
4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 162678071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1.O=C(Nc1ccccn1)c1ccc(-c2nn([C@@H]3CCCNC3)c3c(Cl)cncc23)cc1.
What is the InChIKey of 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?
The InChIKey is AJSRZOZRYAGXDC-GPIYMFQDSA-N. The full InChI is InChI=1S/C28H29ClN6O3.C23H21ClN6O/c1-28(2,3)38-27(37)34-14-6-7-20(17-34)35-25-21(15-30-16-22(25)29)24(33-35)18-9-11-19(12-10-18)26(36)32-23-8-4-5-13-31-23;24-19-14-26-13-18-21(29-30(22(18)19)17-4-3-10-25-12-17)15-6-8-16(9-7-15)23(31)28-20-5-1-2-11-27-20/h4-5,8-13,15-16,20H,6-7,14,17H2,1-3H3,(H,31,32,36);1-2,5-9,11,13-14,17,25H,3-4,10,12H2,(H,27,28,31)/t20-;17-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 965.95 g/mol, XLogP of 10.29, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157136960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).