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

C29H31FN6O — CID 126738944

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide
SMILESCc1ccncc1N(C)c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
InChIInChI=1S/C29H31FN6O/c1-17-10-19(12-20(31)11-17)22-7-9-32-15-26(22)35-29(37)23-4-5-25(30)24-13-21(14-34-28(23)24)36(3)27-16-33-8-6-18(27)2/h4-9,13-17,19-20H,10-12,31H2,1-3H3,(H,35,37)/t17-,19+,20-/m0/s1
InChIKeyWDEUWVODRCMHSH-SXLOBPIMSA-N
MW498.61 g/mol
LogP5.72
Rot. Bonds5

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide (PubChem CID 126738944) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide
PubChem CID126738944
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide
SMILESCc1ccncc1N(C)c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
InChIInChI=1S/C29H31FN6O/c1-17-10-19(12-20(31)11-17)22-7-9-32-15-26(22)35-29(37)23-4-5-25(30)24-13-21(14-34-28(23)24)36(3)27-16-33-8-6-18(27)2/h4-9,13-17,19-20H,10-12,31H2,1-3H3,(H,35,37)/t17-,19+,20-/m0/s1
InChIKeyWDEUWVODRCMHSH-SXLOBPIMSA-N
XLogP5.72
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide (CID 126738944) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide is Cc1ccncc1N(C)c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide?
The InChIKey is WDEUWVODRCMHSH-SXLOBPIMSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-17-10-19(12-20(31)11-17)22-7-9-32-15-26(22)35-29(37)23-4-5-25(30)24-13-21(14-34-28(23)24)36(3)27-16-33-8-6-18(27)2/h4-9,13-17,19-20H,10-12,31H2,1-3H3,(H,35,37)/t17-,19+,20-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.72, 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-[methyl-(4-methyl-3-pyridinyl)amino]quinoline-8-carboxamide is sourced from PubChem (CID 126738944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).