N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide

C30H37F6N9O4 — CID 166454808

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1ncnc1C(=O)N[C@H](c1cn2ncc([C@@H]3C[C@@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H37F6N9O4/c1-16(2)45-23(37-15-39-45)24(46)42-22(17-3-6-29(33,34)7-4-17)19-13-44-27(41-19)40-18(12-38-44)20-11-28(48,26(31)32)9-10-43(20)25(47)21-5-8-30(35,36)14-49-21/h12-13,15-17,20-22,26,48H,3-11,14H2,1-2H3,(H,42,46)/t20-,21-,22-,28+/m0/s1
InChIKeyDFGBLYWBQRPCGR-MIUQQGMZSA-N
MW701.67 g/mol
LogP4.07
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 166454808) has the molecular formula C30H37F6N9O4 and a molecular weight of 701.67 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID166454808
Molecular FormulaC30H37F6N9O4
Molecular Weight701.67 g/mol
Exact Mass701.29
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1ncnc1C(=O)N[C@H](c1cn2ncc([C@@H]3C[C@@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H37F6N9O4/c1-16(2)45-23(37-15-39-45)24(46)42-22(17-3-6-29(33,34)7-4-17)19-13-44-27(41-19)40-18(12-38-44)20-11-28(48,26(31)32)9-10-43(20)25(47)21-5-8-30(35,36)14-49-21/h12-13,15-17,20-22,26,48H,3-11,14H2,1-2H3,(H,42,46)/t20-,21-,22-,28+/m0/s1
InChIKeyDFGBLYWBQRPCGR-MIUQQGMZSA-N
XLogP4.07
TPSA152.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 166454808) is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)n1ncnc1C(=O)N[C@H](c1cn2ncc([C@@H]3C[C@@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DFGBLYWBQRPCGR-MIUQQGMZSA-N. The full InChI is InChI=1S/C30H37F6N9O4/c1-16(2)45-23(37-15-39-45)24(46)42-22(17-3-6-29(33,34)7-4-17)19-13-44-27(41-19)40-18(12-38-44)20-11-28(48,26(31)32)9-10-43(20)25(47)21-5-8-30(35,36)14-49-21/h12-13,15-17,20-22,26,48H,3-11,14H2,1-2H3,(H,42,46)/t20-,21-,22-,28+/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 701.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166454808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).