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

C25H27F2N5O — CID 126739008

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(F)C4)cnc23)C1
InChIInChI=1S/C25H27F2N5O/c1-14-6-15(8-17(28)7-14)19-4-5-29-11-23(19)31-25(33)20-2-3-22(27)21-9-18(10-30-24(20)21)32-12-16(26)13-32/h2-5,9-11,14-17H,6-8,12-13,28H2,1H3,(H,31,33)/t14-,15+,17-/m0/s1
InChIKeyKSPLEGGPCFPZJA-UXLLHSPISA-N
MW451.52 g/mol
LogP4.41
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide (PubChem CID 126739008) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide
PubChem CID126739008
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(F)C4)cnc23)C1
InChIInChI=1S/C25H27F2N5O/c1-14-6-15(8-17(28)7-14)19-4-5-29-11-23(19)31-25(33)20-2-3-22(27)21-9-18(10-30-24(20)21)32-12-16(26)13-32/h2-5,9-11,14-17H,6-8,12-13,28H2,1H3,(H,31,33)/t14-,15+,17-/m0/s1
InChIKeyKSPLEGGPCFPZJA-UXLLHSPISA-N
XLogP4.41
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide
CID 126739157
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-dimethylmorpholin-4-yl)-5-fluoroquinoline-8-carboxamide
CID 126738932
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide
CID 126739028
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738943
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]quinoline-8-carboxamide
CID 126739125
3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoroquinoline-8-carboxamide
CID 126757738
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide
CID 126738950
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 145287552
methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate
CID 126738979
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738954
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 162453710
[(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
CID 126739144

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide (CID 126739008) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-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-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(F)C4)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide?
The InChIKey is KSPLEGGPCFPZJA-UXLLHSPISA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-14-6-15(8-17(28)7-14)19-4-5-29-11-23(19)31-25(33)20-2-3-22(27)21-9-18(10-30-24(20)21)32-12-16(26)13-32/h2-5,9-11,14-17H,6-8,12-13,28H2,1H3,(H,31,33)/t14-,15+,17-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).