N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

C28H31F3N4O3 — CID 123330359

IUPACN-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCOCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)C(N)C3)ccc2F)c1F
InChIInChI=1S/C28H31F3N4O3/c1-15-12-17(13-21(32)16(15)2)18-8-9-33-14-23(18)35-28(36)22-6-4-20(30)27(34-22)25-19(29)5-7-24(26(25)31)38-11-10-37-3/h4-9,14-17,21H,10-13,32H2,1-3H3,(H,35,36)
InChIKeyCXPHHKALIOMMMG-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.32
Rot. Bonds8

About N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123330359) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID123330359
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC NameN-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCOCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)C(N)C3)ccc2F)c1F
InChIInChI=1S/C28H31F3N4O3/c1-15-12-17(13-21(32)16(15)2)18-8-9-33-14-23(18)35-28(36)22-6-4-20(30)27(34-22)25-19(29)5-7-24(26(25)31)38-11-10-37-3/h4-9,14-17,21H,10-13,32H2,1-3H3,(H,35,36)
InChIKeyCXPHHKALIOMMMG-UHFFFAOYSA-N
XLogP5.32
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 70907941
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654809
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
CID 72550943
N-[4-[(1S,3S,4R,5R)-3-amino-4-(2-cyanoethoxy)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549146
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654631
N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937561
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
CID 90055873
6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-N-[4-(4-hydroxy-3,5-dimethylidenecyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
CID 143951661

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 123330359) is N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is COCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)C(N)C3)ccc2F)c1F.
What is the InChIKey of N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is CXPHHKALIOMMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-15-12-17(13-21(32)16(15)2)18-8-9-33-14-23(18)35-28(36)22-6-4-20(30)27(34-22)25-19(29)5-7-24(26(25)31)38-11-10-37-3/h4-9,14-17,21H,10-13,32H2,1-3H3,(H,35,36).
What are the key properties of N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123330359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).