3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C28H26F2N4O — CID 137443369

IUPAC3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H26F2N4O/c1-17-8-19(10-21(29)9-17)25-15-33-26-6-5-18(20-11-22(30)14-31-13-20)12-24(26)27(25)28(35)34(2)16-23-4-3-7-32-23/h5-6,8-15,23,32H,3-4,7,16H2,1-2H3/t23-/m0/s1
InChIKeyRCQWGXZXGAYVQO-QHCPKHFHSA-N
MW472.54 g/mol
LogP5.37
Rot. Bonds5

About 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443369) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443369
Molecular FormulaC28H26F2N4O
Molecular Weight472.54 g/mol
Exact Mass472.21
IUPAC Name3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H26F2N4O/c1-17-8-19(10-21(29)9-17)25-15-33-26-6-5-18(20-11-22(30)14-31-13-20)12-24(26)27(25)28(35)34(2)16-23-4-3-7-32-23/h5-6,8-15,23,32H,3-4,7,16H2,1-2H3/t23-/m0/s1
InChIKeyRCQWGXZXGAYVQO-QHCPKHFHSA-N
XLogP5.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-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 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443369) is 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is RCQWGXZXGAYVQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F2N4O/c1-17-8-19(10-21(29)9-17)25-15-33-26-6-5-18(20-11-22(30)14-31-13-20)12-24(26)27(25)28(35)34(2)16-23-4-3-7-32-23/h5-6,8-15,23,32H,3-4,7,16H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).