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

C28H34FN5O2 — CID 162453710

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide (PubChem CID 162453710) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
• PubChem CID: 162453710
• Molecular Formula: C28H34FN5O2
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.27
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
• SMILES: COC1(C)CCCN1c1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
• InChI: InChI=1S/C28H34FN5O2/c1-17-11-18(13-19(30)12-17)21-7-9-31-16-25(21)33-27(35)22-5-6-24(29)23-14-20(15-32-26(22)23)34-10-4-8-28(34,2)36-3/h5-7,9,14-19H,4,8,10-13,30H2,1-3H3,(H,33,35)/t17-,18+,19-,28?/m0/s1
• InChIKey: WWVYOVRWKIQFBW-ROCHQZKISA-N
• XLogP: 5.21
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.21
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-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide (CID 162453710) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-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-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide is COC1(C)CCCN1c1cnc2c(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-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide?

The InChIKey is WWVYOVRWKIQFBW-ROCHQZKISA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-17-11-18(13-19(30)12-17)21-7-9-31-16-25(21)33-27(35)22-5-6-24(29)23-14-20(15-32-26(22)23)34-10-4-8-28(34,2)36-3/h5-7,9,14-19H,4,8,10-13,30H2,1-3H3,(H,33,35)/t17-,18+,19-,28?/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 5.21, 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-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 162453710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).