2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone

C26H28F4N4O — CID 158434948

IUPAC2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c3cc(N(C)CC(F)(F)F)cnc23)C1
InChIInChI=1S/C26H28F4N4O/c1-15-7-16(9-18(31)8-15)20-5-6-32-12-17(20)10-24(35)21-3-4-23(27)22-11-19(13-33-25(21)22)34(2)14-26(28,29)30/h3-6,11-13,15-16,18H,7-10,14,31H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyHCCOACIUZWQHIR-JZXOWHBKSA-N
MW488.53 g/mol
LogP5.42
Rot. Bonds6

About 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone (PubChem CID 158434948) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone
PubChem CID158434948
Molecular FormulaC26H28F4N4O
Molecular Weight488.53 g/mol
Exact Mass488.22
IUPAC Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c3cc(N(C)CC(F)(F)F)cnc23)C1
InChIInChI=1S/C26H28F4N4O/c1-15-7-16(9-18(31)8-15)20-5-6-32-12-17(20)10-24(35)21-3-4-23(27)22-11-19(13-33-25(21)22)34(2)14-26(28,29)30/h3-6,11-13,15-16,18H,7-10,14,31H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyHCCOACIUZWQHIR-JZXOWHBKSA-N
XLogP5.42
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone?
The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone (CID 158434948) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone?
The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c3cc(N(C)CC(F)(F)F)cnc23)C1.
What is the InChIKey of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone?
The InChIKey is HCCOACIUZWQHIR-JZXOWHBKSA-N. The full InChI is InChI=1S/C26H28F4N4O/c1-15-7-16(9-18(31)8-15)20-5-6-32-12-17(20)10-24(35)21-3-4-23(27)22-11-19(13-33-25(21)22)34(2)14-26(28,29)30/h3-6,11-13,15-16,18H,7-10,14,31H2,1-2H3/t15-,16+,18-/m0/s1.
What are the key properties of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone?
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone has a molecular weight of 488.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-3-[methyl(2,2,2-trifluoroethyl)amino]quinolin-8-yl]ethanone is sourced from PubChem (CID 158434948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).