N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide

C28H33F2N5O2 — CID 126739102

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide
SMILESCO[C@@H]1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C[C@H]1F
InChIInChI=1S/C28H33F2N5O2/c1-16-9-17(11-18(31)10-16)20-5-7-32-14-25(20)34-28(36)21-3-4-23(29)22-12-19(13-33-27(21)22)35-8-6-26(37-2)24(30)15-35/h3-5,7,12-14,16-18,24,26H,6,8-11,15,31H2,1-2H3,(H,34,36)/t16-,17+,18-,24+,26+/m0/s1
InChIKeyLCNKKFCYOHPXDN-QUDGCAEUSA-N
MW509.60 g/mol
LogP4.82
Rot. Bonds5

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide (PubChem CID 126739102) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide
PubChem CID126739102
Molecular FormulaC28H33F2N5O2
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide
SMILESCO[C@@H]1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C[C@H]1F
InChIInChI=1S/C28H33F2N5O2/c1-16-9-17(11-18(31)10-16)20-5-7-32-14-25(20)34-28(36)21-3-4-23(29)22-12-19(13-33-27(21)22)35-8-6-26(37-2)24(30)15-35/h3-5,7,12-14,16-18,24,26H,6,8-11,15,31H2,1-2H3,(H,34,36)/t16-,17+,18-,24+,26+/m0/s1
InChIKeyLCNKKFCYOHPXDN-QUDGCAEUSA-N
XLogP4.82
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide with MolForge

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Related Compounds

((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226518
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
CID 11430774
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
N-cyclopropyl-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492818
2-(3,4-difluorophenyl)-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53492821
N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492943
N-cyclopropyl-3-[3-[5-oxo-4-(quinolin-4-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492946
N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
2-((Pyridin-4-ylmethyl)amino)-N-(quinolin-3-yl)benzamide
CID 23644840
3-Methyl-~{n}-[2-(4-Methylpiperazin-1-Yl)-5-Quinolin-3-Yl-Phenyl]benzamide
CID 91995965

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide (CID 126739102) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide is CO[C@@H]1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C[C@H]1F.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide?
The InChIKey is LCNKKFCYOHPXDN-QUDGCAEUSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-16-9-17(11-18(31)10-16)20-5-7-32-14-25(20)34-28(36)21-3-4-23(29)22-12-19(13-33-27(21)22)35-8-6-26(37-2)24(30)15-35/h3-5,7,12-14,16-18,24,26H,6,8-11,15,31H2,1-2H3,(H,34,36)/t16-,17+,18-,24+,26+/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]quinoline-8-carboxamide is sourced from PubChem (CID 126739102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).