4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

C25H29F2N7O4 — CID 171790431

IUPAC4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1cn([C@H](C)c2ccnc(NC(=O)[C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H29F2N7O4/c1-13-12-34(24(37)29-13)14(2)17-7-10-28-18(11-17)30-22(35)20(16-5-8-25(26,27)9-6-16)31-23(36)21-19(15-3-4-15)32-38-33-21/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H,29,37)(H,31,36)(H,28,30,35)/t14-,20+/m1/s1
InChIKeyBNFMUPNDVOJMFG-VLIAUNLRSA-N
MW529.55 g/mol
LogP3.31
Rot. Bonds8

About 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 171790431) has the molecular formula C25H29F2N7O4 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID171790431
Molecular FormulaC25H29F2N7O4
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1cn([C@H](C)c2ccnc(NC(=O)[C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H29F2N7O4/c1-13-12-34(24(37)29-13)14(2)17-7-10-28-18(11-17)30-22(35)20(16-5-8-25(26,27)9-6-16)31-23(36)21-19(15-3-4-15)32-38-33-21/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H,29,37)(H,31,36)(H,28,30,35)/t14-,20+/m1/s1
InChIKeyBNFMUPNDVOJMFG-VLIAUNLRSA-N
XLogP3.31
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (CID 171790431) is 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is Cc1cn([C@H](C)c2ccnc(NC(=O)[C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)c2)c(=O)[nH]1.
What is the InChIKey of 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is BNFMUPNDVOJMFG-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H29F2N7O4/c1-13-12-34(24(37)29-13)14(2)17-7-10-28-18(11-17)30-22(35)20(16-5-8-25(26,27)9-6-16)31-23(36)21-19(15-3-4-15)32-38-33-21/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H,29,37)(H,31,36)(H,28,30,35)/t14-,20+/m1/s1.
What are the key properties of 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-1-(5-methyl-2-oxo-1H-imidazol-3-yl)ethyl]-2-pyridinyl]amino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 171790431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).