cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

C27H30F5N7O5 — CID 156838992

IUPACcyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc([C@@H]3C[C@@](O)(C(F)(F)F)CCN3C(=O)OC3CC3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H30F5N7O5/c1-13-19(38-44-37-13)23(40)35-20(14-6-8-26(28,29)9-7-14)22-34-17-5-4-16(33-21(17)36-22)18-12-25(42,27(30,31)32)10-11-39(18)24(41)43-15-2-3-15/h4-5,14-15,18,20,42H,2-3,6-12H2,1H3,(H,35,40)(H,33,34,36)/t18-,20-,25+/m0/s1
InChIKeyXMACIGXAVLYWMU-JVFUWBCBSA-N
MW627.57 g/mol
LogP4.68
Rot. Bonds6

About cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 156838992) has the molecular formula C27H30F5N7O5 and a molecular weight of 627.57 g/mol. Its IUPAC name is cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID156838992
Molecular FormulaC27H30F5N7O5
Molecular Weight627.57 g/mol
Exact Mass627.22
IUPAC Namecyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc([C@@H]3C[C@@](O)(C(F)(F)F)CCN3C(=O)OC3CC3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H30F5N7O5/c1-13-19(38-44-37-13)23(40)35-20(14-6-8-26(28,29)9-7-14)22-34-17-5-4-16(33-21(17)36-22)18-12-25(42,27(30,31)32)10-11-39(18)24(41)43-15-2-3-15/h4-5,14-15,18,20,42H,2-3,6-12H2,1H3,(H,35,40)(H,33,34,36)/t18-,20-,25+/m0/s1
InChIKeyXMACIGXAVLYWMU-JVFUWBCBSA-N
XLogP4.68
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.57
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate (CID 156838992) is cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate is Cc1nonc1C(=O)N[C@H](c1nc2nc([C@@H]3C[C@@](O)(C(F)(F)F)CCN3C(=O)OC3CC3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is XMACIGXAVLYWMU-JVFUWBCBSA-N. The full InChI is InChI=1S/C27H30F5N7O5/c1-13-19(38-44-37-13)23(40)35-20(14-6-8-26(28,29)9-7-14)22-34-17-5-4-16(33-21(17)36-22)18-12-25(42,27(30,31)32)10-11-39(18)24(41)43-15-2-3-15/h4-5,14-15,18,20,42H,2-3,6-12H2,1H3,(H,35,40)(H,33,34,36)/t18-,20-,25+/m0/s1.
What are the key properties of cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 627.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (2S,4R)-2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156838992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).