N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide

C26H28F2N4O2 — CID 59226398

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide
SMILESCCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F
InChIInChI=1S/C26H28F2N4O2/c1-3-15-7-8-18(27)23(24(15)28)20-5-4-6-21(31-20)26(34)32-22-13-30-10-9-17(22)16-11-14(2)25(33)19(29)12-16/h4-10,13-14,16,19,25,33H,3,11-12,29H2,1-2H3,(H,32,34)/t14-,16+,19+,25-/m0/s1
InChIKeyUPYHXTVTHXTKNF-NFCWVMPKSA-N
MW466.53 g/mol
LogP4.44
Rot. Bonds5

About N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 59226398) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID59226398
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide
SMILESCCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F
InChIInChI=1S/C26H28F2N4O2/c1-3-15-7-8-18(27)23(24(15)28)20-5-4-6-21(31-20)26(34)32-22-13-30-10-9-17(22)16-11-14(2)25(33)19(29)12-16/h4-10,13-14,16,19,25,33H,3,11-12,29H2,1-2H3,(H,32,34)/t14-,16+,19+,25-/m0/s1
InChIKeyUPYHXTVTHXTKNF-NFCWVMPKSA-N
XLogP4.44
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide (CID 59226398) is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide is CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is UPYHXTVTHXTKNF-NFCWVMPKSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-3-15-7-8-18(27)23(24(15)28)20-5-4-6-21(31-20)26(34)32-22-13-30-10-9-17(22)16-11-14(2)25(33)19(29)12-16/h4-10,13-14,16,19,25,33H,3,11-12,29H2,1-2H3,(H,32,34)/t14-,16+,19+,25-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 59226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).