[(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

C28H31F2N5O3 — CID 126739144

About [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

[(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (PubChem CID 126739144) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
• PubChem CID: 126739144
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
• SMILES: C[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC[C@@H](F)C4)cnc23)C1
• InChI: InChI=1S/C28H31F2N5O3/c1-16-9-17(11-19(10-16)33-28(37)38)21-6-7-31-14-25(21)34-27(36)22-4-5-24(30)23-12-20(13-32-26(22)23)35-8-2-3-18(29)15-35/h4-7,12-14,16-19,33H,2-3,8-11,15H2,1H3,(H,34,36)(H,37,38)/t16-,17+,18+,19-/m0/s1
• InChIKey: VZJXLEBOBOIDKZ-MANSERQUSA-N
• XLogP: 5.50
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?

The IUPAC name of [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (CID 126739144) is [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

What is the SMILES notation for [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?

The canonical SMILES for [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC[C@@H](F)C4)cnc23)C1.

What is the InChIKey of [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?

The InChIKey is VZJXLEBOBOIDKZ-MANSERQUSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-16-9-17(11-19(10-16)33-28(37)38)21-6-7-31-14-25(21)34-27(36)22-4-5-24(30)23-12-20(13-32-26(22)23)35-8-2-3-18(29)15-35/h4-7,12-14,16-19,33H,2-3,8-11,15H2,1H3,(H,34,36)(H,37,38)/t16-,17+,18+,19-/m0/s1.

What are the key properties of [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?

[(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid has a molecular weight of 523.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5S)-3-[3-[[5-fluoro-3-[(3R)-3-fluoropiperidin-1-yl]quinoline-8-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 126739144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).