(4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H18F3N5O3 — CID 42553673

About (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42553673) has the molecular formula C26H18F3N5O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 42553673
• Molecular Formula: C26H18F3N5O3
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.14
• IUPAC Name: (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1cccnc1
• InChI: InChI=1S/C26H18F3N5O3/c27-26(28,29)17-8-9-19(21(13-17)34(36)37)33-20-6-3-7-22(35)24(20)23(16-5-4-10-31-15-16)18(14-30)25(33)32-11-1-2-12-32/h1-2,4-5,8-13,15,23H,3,6-7H2/t23-/m0/s1
• InChIKey: AOCWTSWENFSRJF-QHCPKHFHSA-N
• XLogP: 5.81
• TPSA: 105.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42553673) is (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1cccnc1.

What is the InChIKey of (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is AOCWTSWENFSRJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H18F3N5O3/c27-26(28,29)17-8-9-19(21(13-17)34(36)37)33-20-6-3-7-22(35)24(20)23(16-5-4-10-31-15-16)18(14-30)25(33)32-11-1-2-12-32/h1-2,4-5,8-13,15,23H,3,6-7H2/t23-/m0/s1.

What are the key properties of (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 505.46 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42553673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).