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

C27H32FN5O2 — CID 126738943

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide (PubChem CID 126738943) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide
• PubChem CID: 126738943
• Molecular Formula: C27H32FN5O2
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.25
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide
• SMILES: COC1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C1
• InChI: InChI=1S/C27H32FN5O2/c1-16-9-17(11-18(29)10-16)21-5-7-30-14-25(21)32-27(34)22-3-4-24(28)23-12-19(13-31-26(22)23)33-8-6-20(15-33)35-2/h3-5,7,12-14,16-18,20H,6,8-11,15,29H2,1-2H3,(H,32,34)/t16-,17+,18-,20?/m0/s1
• InChIKey: HGDLKSPPTQKTQH-JTUYAUNFSA-N
• XLogP: 4.48
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide (CID 126738943) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide is COC1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C1.

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

The InChIKey is HGDLKSPPTQKTQH-JTUYAUNFSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-16-9-17(11-18(29)10-16)21-5-7-30-14-25(21)32-27(34)22-3-4-24(28)23-12-19(13-31-26(22)23)33-8-6-20(15-33)35-2/h3-5,7,12-14,16-18,20H,6,8-11,15,29H2,1-2H3,(H,32,34)/t16-,17+,18-,20?/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 4.48, 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-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126738943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).