N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide

C25H23F5N4O2 — CID 46178529

IUPACN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c(F)c1
InChIInChI=1S/C25H23F5N4O2/c1-36-16-10-18(26)23(19(27)11-16)20-3-2-4-21(33-20)24(35)34-22-12-32-6-5-17(22)13-7-14(25(28,29)30)9-15(31)8-13/h2-6,10-15H,7-9,31H2,1H3,(H,34,35)/t13-,14+,15-/m1/s1
InChIKeyZRDMBRXDPSZGCR-QLFBSQMISA-N
MW506.48 g/mol
LogP5.46
Rot. Bonds5

About N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide

N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 46178529) has the molecular formula C25H23F5N4O2 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide
PubChem CID46178529
Molecular FormulaC25H23F5N4O2
Molecular Weight506.48 g/mol
Exact Mass506.17
IUPAC NameN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c(F)c1
InChIInChI=1S/C25H23F5N4O2/c1-36-16-10-18(26)23(19(27)11-16)20-3-2-4-21(33-20)24(35)34-22-12-32-6-5-17(22)13-7-14(25(28,29)30)9-15(31)8-13/h2-6,10-15H,7-9,31H2,1H3,(H,34,35)/t13-,14+,15-/m1/s1
InChIKeyZRDMBRXDPSZGCR-QLFBSQMISA-N
XLogP5.46
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide (CID 46178529) is N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide is COc1cc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is ZRDMBRXDPSZGCR-QLFBSQMISA-N. The full InChI is InChI=1S/C25H23F5N4O2/c1-36-16-10-18(26)23(19(27)11-16)20-3-2-4-21(33-20)24(35)34-22-12-32-6-5-17(22)13-7-14(25(28,29)30)9-15(31)8-13/h2-6,10-15H,7-9,31H2,1H3,(H,34,35)/t13-,14+,15-/m1/s1.
What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide?
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).