tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide

C82H83ClF3N21O10 — CID 161280500

IUPACtert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O
InChIInChI=1S/C29H30FN7O4.C24H22FN7O2.C19H15ClFN3O3.C10H16N4O/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33);4-7H,9H2,1-3H3;4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15)/t19-;16-;;9-/m00.0/s1
InChIKeyVFABJMVCNOXBFA-DFOBSZNLSA-N
MW1615.15 g/mol
LogP11.05
Rot. Bonds11

About tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide

tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide (PubChem CID 161280500) has the molecular formula C82H83ClF3N21O10 and a molecular weight of 1615.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide
PubChem CID161280500
Molecular FormulaC82H83ClF3N21O10
Molecular Weight1615.15 g/mol
Exact Mass1613.63
IUPAC Nametert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O
InChIInChI=1S/C29H30FN7O4.C24H22FN7O2.C19H15ClFN3O3.C10H16N4O/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33);4-7H,9H2,1-3H3;4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15)/t19-;16-;;9-/m00.0/s1
InChIKeyVFABJMVCNOXBFA-DFOBSZNLSA-N
XLogP11.05
TPSA393.70 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.15
LogP ≤ 511.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide?
The IUPAC name of tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide (CID 161280500) is tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide?
The canonical SMILES for tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.
What is the InChIKey of tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide?
The InChIKey is VFABJMVCNOXBFA-DFOBSZNLSA-N. The full InChI is InChI=1S/C29H30FN7O4.C24H22FN7O2.C19H15ClFN3O3.C10H16N4O/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-14(33)28-16-5-3-8-31(13-16)21-7-9-32(30-21)20-10-18(29-19-12-27-24(34)23(19)20)22-15(11-26)4-2-6-17(22)25;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);2,4,6-7,9-10,16H,3,5,8,12-13H2,1H3,(H,27,34)(H,28,33);4-7H,9H2,1-3H3;4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15)/t19-;16-;;9-/m00.0/s1.
What are the key properties of tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide?
tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide has a molecular weight of 1615.15 g/mol, XLogP of 11.05, 11 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3S)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N-[(3S)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 161280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).