6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C30H32F3N9O — CID 158669595

About 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 158669595) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 158669595
• Molecular Formula: C30H32F3N9O
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: COC1=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)F)CC1
• InChI: InChI=1S/C30H32F3N9O/c1-16-20(6-7-22(31)38-16)25(26-27(43-5)42(41-40-26)30(8-9-30)28(32)33)39-19-10-17(12-34)23-21(11-19)24(18(13-35)14-36-23)37-15-29(2,3)4/h6-7,10-11,14,25,28,39-41H,8-9,15H2,1-5H3,(H,36,37)/t25-/m0/s1
• InChIKey: IDUALOPGHFTSFF-VWLOTQADSA-N
• XLogP: 5.37
• TPSA: 133.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 158669595) is 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is COC1=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)F)CC1.

What is the InChIKey of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The InChIKey is IDUALOPGHFTSFF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-16-20(6-7-22(31)38-16)25(26-27(43-5)42(41-40-26)30(8-9-30)28(32)33)39-19-10-17(12-34)23-21(11-19)24(18(13-35)14-36-23)37-15-29(2,3)4/h6-7,10-11,14,25,28,39-41H,8-9,15H2,1-5H3,(H,36,37)/t25-/m0/s1.

What are the key properties of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 591.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 158669595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).