N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H31F6N7O4 — CID 156838998

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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]3CC(F)(F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H31F6N7O4/c1-14-20(40-45-39-14)24(42)37-21(15-4-7-26(29,30)8-5-15)23-36-17-3-2-16(35-22(17)38-23)18-12-27(31,32)10-11-41(18)25(43)19-6-9-28(33,34)13-44-19/h2-3,15,18-19,21H,4-13H2,1H3,(H,37,42)(H,35,36,38)/t18-,19+,21+/m1/s1
InChIKeyOHGZYEIVQUFQDN-DYXWJJEUSA-N
MW643.59 g/mol
LogP5.06
Rot. Bonds6

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156838998) has the molecular formula C28H31F6N7O4 and a molecular weight of 643.59 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156838998
Molecular FormulaC28H31F6N7O4
Molecular Weight643.59 g/mol
Exact Mass643.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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]3CC(F)(F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H31F6N7O4/c1-14-20(40-45-39-14)24(42)37-21(15-4-7-26(29,30)8-5-15)23-36-17-3-2-16(35-22(17)38-23)18-12-27(31,32)10-11-41(18)25(43)19-6-9-28(33,34)13-44-19/h2-3,15,18-19,21H,4-13H2,1H3,(H,37,42)(H,35,36,38)/t18-,19+,21+/m1/s1
InChIKeyOHGZYEIVQUFQDN-DYXWJJEUSA-N
XLogP5.06
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 156838998) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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]3CC(F)(F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is OHGZYEIVQUFQDN-DYXWJJEUSA-N. The full InChI is InChI=1S/C28H31F6N7O4/c1-14-20(40-45-39-14)24(42)37-21(15-4-7-26(29,30)8-5-15)23-36-17-3-2-16(35-22(17)38-23)18-12-27(31,32)10-11-41(18)25(43)19-6-9-28(33,34)13-44-19/h2-3,15,18-19,21H,4-13H2,1H3,(H,37,42)(H,35,36,38)/t18-,19+,21+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-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)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 643.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2R)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4,4-difluoropiperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156838998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).