4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile

C27H25FN4O — CID 155562553

About 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile

4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile (PubChem CID 155562553) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
• PubChem CID: 155562553
• Molecular Formula: C27H25FN4O
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.20
• IUPAC Name: 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
• SMILES: CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C27H25FN4O/c1-16-25(31-27-23(28)4-3-13-30-27)22-14-21(19-7-5-18(15-29)6-8-19)11-12-24(22)32(17(2)33)26(16)20-9-10-20/h3-8,11-14,16,20,25-26H,9-10H2,1-2H3,(H,30,31)/t16-,25-,26-/m1/s1
• InChIKey: IGQHONMFVLIBGA-KNYXRDEQSA-N
• XLogP: 5.69
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?

The IUPAC name of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile (CID 155562553) is 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile.

What is the SMILES notation for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?

The canonical SMILES for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile is CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?

The InChIKey is IGQHONMFVLIBGA-KNYXRDEQSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-16-25(31-27-23(28)4-3-13-30-27)22-14-21(19-7-5-18(15-29)6-8-19)11-12-24(22)32(17(2)33)26(16)20-9-10-20/h3-8,11-14,16,20,25-26H,9-10H2,1-2H3,(H,30,31)/t16-,25-,26-/m1/s1.

What are the key properties of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?

4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile is sourced from PubChem (CID 155562553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).