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

C27H34FN5O — CID 126739049

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide (PubChem CID 126739049) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide
• PubChem CID: 126739049
• Molecular Formula: C27H34FN5O
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.27
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide
• SMILES: CC(C)[C@H](C)Nc1cnc2c(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc(F)c2c1
• InChI: InChI=1S/C27H34FN5O/c1-15(2)17(4)32-20-12-23-24(28)6-5-22(26(23)31-13-20)27(34)33-25-14-30-8-7-21(25)18-9-16(3)10-19(29)11-18/h5-8,12-19,32H,9-11,29H2,1-4H3,(H,33,34)/t16-,17-,18+,19-/m0/s1
• InChIKey: RONIOTAKEWLQTM-OKYOBFRVSA-N
• XLogP: 5.71
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.71
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-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide (CID 126739049) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide.

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

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide is CC(C)[C@H](C)Nc1cnc2c(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-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide?

The InChIKey is RONIOTAKEWLQTM-OKYOBFRVSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-15(2)17(4)32-20-12-23-24(28)6-5-22(26(23)31-13-20)27(34)33-25-14-30-8-7-21(25)18-9-16(3)10-19(29)11-18/h5-8,12-19,32H,9-11,29H2,1-4H3,(H,33,34)/t16-,17-,18+,19-/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 5.71, 6 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-[[(2S)-3-methylbutan-2-yl]amino]quinoline-8-carboxamide is sourced from PubChem (CID 126739049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).