N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H25F6N7O2 — CID 164618645

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](CC(F)F)c3cnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H25F6N7O2/c1-13-23(40-43-39-13)27(42)38-24(14-6-8-28(33,34)9-7-14)26-36-18-4-3-16(22(32)25(18)37-26)17(10-20(30)31)19-11-35-21-5-2-15(29)12-41(19)21/h2-5,11-12,14,17,20,24H,6-10H2,1H3,(H,36,37)(H,38,42)/t17-,24+/m1/s1
InChIKeyLDBLAFRBJGYFJE-OSPHWJPCSA-N
MW605.54 g/mol
LogP6.26
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 164618645) has the molecular formula C28H25F6N7O2 and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID164618645
Molecular FormulaC28H25F6N7O2
Molecular Weight605.54 g/mol
Exact Mass605.20
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](CC(F)F)c3cnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H25F6N7O2/c1-13-23(40-43-39-13)27(42)38-24(14-6-8-28(33,34)9-7-14)26-36-18-4-3-16(22(32)25(18)37-26)17(10-20(30)31)19-11-35-21-5-2-15(29)12-41(19)21/h2-5,11-12,14,17,20,24H,6-10H2,1H3,(H,36,37)(H,38,42)/t17-,24+/m1/s1
InChIKeyLDBLAFRBJGYFJE-OSPHWJPCSA-N
XLogP6.26
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-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-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 164618645) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](CC(F)F)c3cnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LDBLAFRBJGYFJE-OSPHWJPCSA-N. The full InChI is InChI=1S/C28H25F6N7O2/c1-13-23(40-43-39-13)27(42)38-24(14-6-8-28(33,34)9-7-14)26-36-18-4-3-16(22(32)25(18)37-26)17(10-20(30)31)19-11-35-21-5-2-15(29)12-41(19)21/h2-5,11-12,14,17,20,24H,6-10H2,1H3,(H,36,37)(H,38,42)/t17-,24+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 605.54 g/mol, XLogP of 6.26, 8 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-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 164618645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).