8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C27H27ClF2N8 — CID 134196095

About 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196095) has the molecular formula C27H27ClF2N8 and a molecular weight of 537.02 g/mol. Its IUPAC name is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196095
• Molecular Formula: C27H27ClF2N8
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.20
• IUPAC Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4(C(F)F)CC4)nn3)cc12
• InChI: InChI=1S/C27H27ClF2N8/c1-26(2,3)15-34-22-17(11-31)13-33-24-19(22)9-18(10-20(24)28)35-23(16-5-4-8-32-12-16)21-14-38(37-36-21)27(6-7-27)25(29)30/h4-5,8-10,12-14,23,25,35H,6-7,15H2,1-3H3,(H,33,34)
• InChIKey: KLMJIAHYDMCHME-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196095) is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4(C(F)F)CC4)nn3)cc12.

What is the InChIKey of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is KLMJIAHYDMCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8/c1-26(2,3)15-34-22-17(11-31)13-33-24-19(22)9-18(10-20(24)28)35-23(16-5-4-8-32-12-16)21-14-38(37-36-21)27(6-7-27)25(29)30/h4-5,8-10,12-14,23,25,35H,6-7,15H2,1-3H3,(H,33,34).

What are the key properties of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 537.02 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).