N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C23H22F3N5O — CID 46179581

IUPACN-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)C1
InChIInChI=1S/C23H22F3N5O/c24-16-2-1-3-17(25)21(16)22-18(26)4-5-19(30-22)23(32)31-20-11-29-7-6-15(20)12-8-13(27)10-14(28)9-12/h1-7,11-14H,8-10,27-28H2,(H,31,32)/t12?,13-,14+
InChIKeyMFPFHFKKYULYKI-AGUYFDCRSA-N
MW441.46 g/mol
LogP3.74
Rot. Bonds4

About N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 46179581) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID46179581
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)C1
InChIInChI=1S/C23H22F3N5O/c24-16-2-1-3-17(25)21(16)22-18(26)4-5-19(30-22)23(32)31-20-11-29-7-6-15(20)12-8-13(27)10-14(28)9-12/h1-7,11-14H,8-10,27-28H2,(H,31,32)/t12?,13-,14+
InChIKeyMFPFHFKKYULYKI-AGUYFDCRSA-N
XLogP3.74
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
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-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
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-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-6-(2-fluoro-6-methylphenyl)-5-methylpyridine-2-carboxamide
CID 123514253
4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
CID 70655223
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
N-[4-[(6R,8R,10S)-6-amino-10-methyl-1,4-dioxaspiro[4.5]decan-8-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72551164
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655059
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 46179581) is N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is N[C@@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)C1.
What is the InChIKey of N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is MFPFHFKKYULYKI-AGUYFDCRSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-16-2-1-3-17(25)21(16)22-18(26)4-5-19(30-22)23(32)31-20-11-29-7-6-15(20)12-8-13(27)10-14(28)9-12/h1-7,11-14H,8-10,27-28H2,(H,31,32)/t12?,13-,14+.
What are the key properties of N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46179581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).