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

C26H30FN5O — CID 126739157

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide (PubChem CID 126739157) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide
• PubChem CID: 126739157
• Molecular Formula: C26H30FN5O
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.24
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide
• SMILES: CC1CN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)C1
• InChI: InChI=1S/C26H30FN5O/c1-15-7-17(9-18(28)8-15)20-5-6-29-12-24(20)31-26(33)21-3-4-23(27)22-10-19(11-30-25(21)22)32-13-16(2)14-32/h3-6,10-12,15-18H,7-9,13-14,28H2,1-2H3,(H,31,33)/t15-,17+,18-/m0/s1
• InChIKey: NHYLCRYWDLCTJK-JQHSSLGASA-N
• XLogP: 4.71
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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-(3-methylazetidin-1-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide (CID 126739157) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-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-methylazetidin-1-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide is CC1CN(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-methylazetidin-1-yl)quinoline-8-carboxamide?

The InChIKey is NHYLCRYWDLCTJK-JQHSSLGASA-N. The full InChI is InChI=1S/C26H30FN5O/c1-15-7-17(9-18(28)8-15)20-5-6-29-12-24(20)31-26(33)21-3-4-23(27)22-10-19(11-30-25(21)22)32-13-16(2)14-32/h3-6,10-12,15-18H,7-9,13-14,28H2,1-2H3,(H,31,33)/t15-,17+,18-/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 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-(3-methylazetidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).