N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide

C28H27F2N5O — CID 126738982

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide (PubChem CID 126738982) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide
• PubChem CID: 126738982
• Molecular Formula: C28H27F2N5O
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(Nc4ccccc4F)cnc23)C1
• InChI: InChI=1S/C28H27F2N5O/c1-16-10-17(12-18(31)11-16)20-8-9-32-15-26(20)35-28(36)21-6-7-23(29)22-13-19(14-33-27(21)22)34-25-5-3-2-4-24(25)30/h2-9,13-18,34H,10-12,31H2,1H3,(H,35,36)/t16-,17+,18-/m0/s1
• InChIKey: QIIZTUHSTYGHJS-KSZLIROESA-N
• XLogP: 6.13
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide (CID 126738982) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(Nc4ccccc4F)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide?

The InChIKey is QIIZTUHSTYGHJS-KSZLIROESA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-16-10-17(12-18(31)11-16)20-8-9-32-15-26(20)35-28(36)21-6-7-23(29)22-13-19(14-33-27(21)22)34-25-5-3-2-4-24(25)30/h2-9,13-18,34H,10-12,31H2,1H3,(H,35,36)/t16-,17+,18-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-fluoroanilino)quinoline-8-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 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-(2-fluoroanilino)quinoline-8-carboxamide is sourced from PubChem (CID 126738982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).