4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C27H29F7N6O3 — CID 163196388

IUPAC4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(F)(F)CNC(=O)[C@@H](CC(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C27H29F7N6O3/c1-26(31,32)11-35-24(41)15(10-17(28)29)14-4-5-16-21(18(14)30)37-23(36-16)20(13-6-8-27(33,34)9-7-13)38-25(42)22-19(12-2-3-12)39-43-40-22/h4-5,12-13,15,17,20H,2-3,6-11H2,1H3,(H,35,41)(H,36,37)(H,38,42)/t15-,20-/m0/s1
InChIKeyAZPAJNMBZHHBAB-YWZLYKJASA-N
MW618.55 g/mol
LogP5.77
Rot. Bonds11

About 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 163196388) has the molecular formula C27H29F7N6O3 and a molecular weight of 618.55 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID163196388
Molecular FormulaC27H29F7N6O3
Molecular Weight618.55 g/mol
Exact Mass618.22
IUPAC Name4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(F)(F)CNC(=O)[C@@H](CC(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C27H29F7N6O3/c1-26(31,32)11-35-24(41)15(10-17(28)29)14-4-5-16-21(18(14)30)37-23(36-16)20(13-6-8-27(33,34)9-7-13)38-25(42)22-19(12-2-3-12)39-43-40-22/h4-5,12-13,15,17,20H,2-3,6-11H2,1H3,(H,35,41)(H,36,37)(H,38,42)/t15-,20-/m0/s1
InChIKeyAZPAJNMBZHHBAB-YWZLYKJASA-N
XLogP5.77
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 163196388) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is CC(F)(F)CNC(=O)[C@@H](CC(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F.
What is the InChIKey of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is AZPAJNMBZHHBAB-YWZLYKJASA-N. The full InChI is InChI=1S/C27H29F7N6O3/c1-26(31,32)11-35-24(41)15(10-17(28)29)14-4-5-16-21(18(14)30)37-23(36-16)20(13-6-8-27(33,34)9-7-13)38-25(42)22-19(12-2-3-12)39-43-40-22/h4-5,12-13,15,17,20H,2-3,6-11H2,1H3,(H,35,41)(H,36,37)(H,38,42)/t15-,20-/m0/s1.
What are the key properties of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 618.55 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 163196388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).