tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

C48H61F3N13O5+ — CID 172587102

IUPACtert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
SMILESCN(CC1CCC(/C=[N+]2/C=C(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)C(C(F)F)=N2)CC1)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C48H60F3N13O5/c1-48(2,3)69-47(68)53-31-20-30(49)25-62(26-31)39-16-19-64-44(55-39)36(22-52-64)46(67)54-37-27-63(58-42(37)43(50)51)24-29-8-6-28(7-9-29)23-59(4)32-14-17-61(18-15-32)33-10-11-34-38(21-33)60(5)57-41(34)35-12-13-40(65)56-45(35)66/h10-11,16,19,21-22,24,27-32,35,43H,6-9,12-15,17-18,20,23,25-26H2,1-5H3,(H2-,53,54,56,65,66,67,68)/p+1/b63-24-/t28?,29?,30-,31-,35?/m1/s1
InChIKeyKGRGOWZCEFMWES-DONVQRSESA-O
MW957.10 g/mol
LogP5.27
Rot. Bonds11

About tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 172587102) has the molecular formula C48H61F3N13O5+ and a molecular weight of 957.10 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID172587102
Molecular FormulaC48H61F3N13O5+
Molecular Weight957.10 g/mol
Exact Mass956.49
IUPAC Nametert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
SMILESCN(CC1CCC(/C=[N+]2/C=C(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)C(C(F)F)=N2)CC1)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C48H60F3N13O5/c1-48(2,3)69-47(68)53-31-20-30(49)25-62(26-31)39-16-19-64-44(55-39)36(22-52-64)46(67)54-37-27-63(58-42(37)43(50)51)24-29-8-6-28(7-9-29)23-59(4)32-14-17-61(18-15-32)33-10-11-34-38(21-33)60(5)57-41(34)35-12-13-40(65)56-45(35)66/h10-11,16,19,21-22,24,27-32,35,43H,6-9,12-15,17-18,20,23,25-26H2,1-5H3,(H2-,53,54,56,65,66,67,68)/p+1/b63-24-/t28?,29?,30-,31-,35?/m1/s1
InChIKeyKGRGOWZCEFMWES-DONVQRSESA-O
XLogP5.27
TPSA186.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9873709, Example 2-92
CID 117950694
4-{3-Isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-{4-(pyrrolidine-1-carbonyl)phenylamino}benzamide
CID 49872082
4-(3-Propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 67500479
2-[(1-Methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67501351
2-[Acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67501364
2-(Ethylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67501406
2-{1-(2-Aminoacetyl)piperidin-4-ylamino}-4-{3-isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501608
2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67501921
2-(Propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67502243
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(4-phenylbutyl) pyrrolidine-2-carboxamide
CID 126643012
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(3-phenylpropyl) pyrrolidine-2-carboxamide
CID 126643144
US11053253, Cmp No. T-256
CID 153306768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (CID 172587102) is tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is CN(CC1CCC(/C=[N+]2/C=C(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)C(C(F)F)=N2)CC1)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is KGRGOWZCEFMWES-DONVQRSESA-O. The full InChI is InChI=1S/C48H60F3N13O5/c1-48(2,3)69-47(68)53-31-20-30(49)25-62(26-31)39-16-19-64-44(55-39)36(22-52-64)46(67)54-37-27-63(58-42(37)43(50)51)24-29-8-6-28(7-9-29)23-59(4)32-14-17-61(18-15-32)33-10-11-34-38(21-33)60(5)57-41(34)35-12-13-40(65)56-45(35)66/h10-11,16,19,21-22,24,27-32,35,43H,6-9,12-15,17-18,20,23,25-26H2,1-5H3,(H2-,53,54,56,65,66,67,68)/p+1/b63-24-/t28?,29?,30-,31-,35?/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 957.10 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 172587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).