4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

C30H34F4N6O3 — CID 175565944

IUPAC4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1nc2ccc(C(NC(=O)C(F)(F)CC3CC3)C3CC3)cc2[nH]1)C1CCC(F)(F)CC1)c1nonc1C1CC1
InChIInChI=1S/C30H34F4N6O3/c31-29(32)11-9-18(10-12-29)24(37-27(41)25-23(17-5-6-17)39-43-40-25)26-35-20-8-7-19(13-21(20)36-26)22(16-3-4-16)38-28(42)30(33,34)14-15-1-2-15/h7-8,13,15-18,22,24H,1-6,9-12,14H2,(H,35,36)(H,37,41)(H,38,42)/t22?,24-/m0/s1
InChIKeyPWVWWTNEAVVGFT-GITCGBDTSA-N
MW602.63 g/mol
LogP6.12
Rot. Bonds11

About 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175565944) has the molecular formula C30H34F4N6O3 and a molecular weight of 602.63 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID175565944
Molecular FormulaC30H34F4N6O3
Molecular Weight602.63 g/mol
Exact Mass602.26
IUPAC Name4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1nc2ccc(C(NC(=O)C(F)(F)CC3CC3)C3CC3)cc2[nH]1)C1CCC(F)(F)CC1)c1nonc1C1CC1
InChIInChI=1S/C30H34F4N6O3/c31-29(32)11-9-18(10-12-29)24(37-27(41)25-23(17-5-6-17)39-43-40-25)26-35-20-8-7-19(13-21(20)36-26)22(16-3-4-16)38-28(42)30(33,34)14-15-1-2-15/h7-8,13,15-18,22,24H,1-6,9-12,14H2,(H,35,36)(H,37,41)(H,38,42)/t22?,24-/m0/s1
InChIKeyPWVWWTNEAVVGFT-GITCGBDTSA-N
XLogP6.12
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 175565944) is 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(N[C@H](c1nc2ccc(C(NC(=O)C(F)(F)CC3CC3)C3CC3)cc2[nH]1)C1CCC(F)(F)CC1)c1nonc1C1CC1.
What is the InChIKey of 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is PWVWWTNEAVVGFT-GITCGBDTSA-N. The full InChI is InChI=1S/C30H34F4N6O3/c31-29(32)11-9-18(10-12-29)24(37-27(41)25-23(17-5-6-17)39-43-40-25)26-35-20-8-7-19(13-21(20)36-26)22(16-3-4-16)38-28(42)30(33,34)14-15-1-2-15/h7-8,13,15-18,22,24H,1-6,9-12,14H2,(H,35,36)(H,37,41)(H,38,42)/t22?,24-/m0/s1.
What are the key properties of 4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 6.12, 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)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175565944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).