N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

C31H31F4N7O2 — CID 91937646

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C31H31F4N7O2/c1-17-12-18(13-24(36)29(17)42-9-8-38-41-42)20-4-7-37-16-26(20)40-30(43)25-3-2-21(32)28(39-25)27-22(33)14-19(15-23(27)34)31(35)5-10-44-11-6-31/h2-4,7-9,14-18,24,29H,5-6,10-13,36H2,1H3,(H,40,43)/t17-,18+,24+,29-/m0/s1
InChIKeyOZMKGYXZDRVOCC-GBHNBHKPSA-N
MW609.63 g/mol
LogP5.46
Rot. Bonds6

About N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937646) has the molecular formula C31H31F4N7O2 and a molecular weight of 609.63 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937646
Molecular FormulaC31H31F4N7O2
Molecular Weight609.63 g/mol
Exact Mass609.25
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C31H31F4N7O2/c1-17-12-18(13-24(36)29(17)42-9-8-38-41-42)20-4-7-37-16-26(20)40-30(43)25-3-2-21(32)28(39-25)27-22(33)14-19(15-23(27)34)31(35)5-10-44-11-6-31/h2-4,7-9,14-18,24,29H,5-6,10-13,36H2,1H3,(H,40,43)/t17-,18+,24+,29-/m0/s1
InChIKeyOZMKGYXZDRVOCC-GBHNBHKPSA-N
XLogP5.46
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 91937646) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is OZMKGYXZDRVOCC-GBHNBHKPSA-N. The full InChI is InChI=1S/C31H31F4N7O2/c1-17-12-18(13-24(36)29(17)42-9-8-38-41-42)20-4-7-37-16-26(20)40-30(43)25-3-2-21(32)28(39-25)27-22(33)14-19(15-23(27)34)31(35)5-10-44-11-6-31/h2-4,7-9,14-18,24,29H,5-6,10-13,36H2,1H3,(H,40,43)/t17-,18+,24+,29-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 609.63 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).