N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H30F5N7O3 — CID 156839032

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3CCC(F)(F)CN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H30F5N7O3/c1-14-19(39-43-38-14)23(41)36-20(15-4-7-27(30,31)8-5-15)22-35-17-3-2-16(34-21(17)37-22)18-6-9-28(32,33)13-40(18)24(42)25-10-26(29,11-25)12-25/h2-3,15,18,20H,4-13H2,1H3,(H,36,41)(H,34,35,37)/t18-,20+,25?,26?/m1/s1
InChIKeyNVDCNWJDZYLFGZ-ZGAAKYLXSA-N
MW607.58 g/mol
LogP5.14
Rot. Bonds6

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156839032) has the molecular formula C28H30F5N7O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156839032
Molecular FormulaC28H30F5N7O3
Molecular Weight607.58 g/mol
Exact Mass607.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3CCC(F)(F)CN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H30F5N7O3/c1-14-19(39-43-38-14)23(41)36-20(15-4-7-27(30,31)8-5-15)22-35-17-3-2-16(34-21(17)37-22)18-6-9-28(32,33)13-40(18)24(42)25-10-26(29,11-25)12-25/h2-3,15,18,20H,4-13H2,1H3,(H,36,41)(H,34,35,37)/t18-,20+,25?,26?/m1/s1
InChIKeyNVDCNWJDZYLFGZ-ZGAAKYLXSA-N
XLogP5.14
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 156839032) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3CCC(F)(F)CN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is NVDCNWJDZYLFGZ-ZGAAKYLXSA-N. The full InChI is InChI=1S/C28H30F5N7O3/c1-14-19(39-43-38-14)23(41)36-20(15-4-7-27(30,31)8-5-15)22-35-17-3-2-16(34-21(17)37-22)18-6-9-28(32,33)13-40(18)24(42)25-10-26(29,11-25)12-25/h2-3,15,18,20H,4-13H2,1H3,(H,36,41)(H,34,35,37)/t18-,20+,25?,26?/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 607.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-5,5-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156839032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).