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

C25H25FN6O — CID 126738975

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide (PubChem CID 126738975) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide
• PubChem CID: 126738975
• Molecular Formula: C25H25FN6O
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(-c4cn[nH]c4)cnc23)C1
• InChI: InChI=1S/C25H25FN6O/c1-14-6-15(8-18(27)7-14)19-4-5-28-13-23(19)32-25(33)20-2-3-22(26)21-9-16(10-29-24(20)21)17-11-30-31-12-17/h2-5,9-15,18H,6-8,27H2,1H3,(H,30,31)(H,32,33)/t14-,15+,18-/m0/s1
• InChIKey: COZKIIQPIUILEI-DAYGRLMNSA-N
• XLogP: 4.64
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.64
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-(1H-pyrazol-4-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide (CID 126738975) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide.

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

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(-c4cn[nH]c4)cnc23)C1.

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

The InChIKey is COZKIIQPIUILEI-DAYGRLMNSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-14-6-15(8-18(27)7-14)19-4-5-28-13-23(19)32-25(33)20-2-3-22(26)21-9-16(10-29-24(20)21)17-11-30-31-12-17/h2-5,9-15,18H,6-8,27H2,1H3,(H,30,31)(H,32,33)/t14-,15+,18-/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(1H-pyrazol-4-yl)quinoline-8-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.64, 4 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-(1H-pyrazol-4-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126738975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).