1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C20H14ClF4N5 — CID 164918790

About 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918790) has the molecular formula C20H14ClF4N5 and a molecular weight of 435.81 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918790
• Molecular Formula: C20H14ClF4N5
• Molecular Weight: 435.81 g/mol
• Exact Mass: 435.09
• IUPAC Name: 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: C[C@@H](Nc1ncnc2nc(Cl)c(C3(C#N)CC3)cc12)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C20H14ClF4N5/c1-10(11-3-2-4-13(15(11)22)20(23,24)25)29-17-12-7-14(19(8-26)5-6-19)16(21)30-18(12)28-9-27-17/h2-4,7,9-10H,5-6H2,1H3,(H,27,28,29,30)/t10-/m1/s1
• InChIKey: JQLZREIRVJQCTO-SNVBAGLBSA-N
• XLogP: 5.56
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.81
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918790) is 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C[C@@H](Nc1ncnc2nc(Cl)c(C3(C#N)CC3)cc12)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is JQLZREIRVJQCTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H14ClF4N5/c1-10(11-3-2-4-13(15(11)22)20(23,24)25)29-17-12-7-14(19(8-26)5-6-19)16(21)30-18(12)28-9-27-17/h2-4,7,9-10H,5-6H2,1H3,(H,27,28,29,30)/t10-/m1/s1.

What are the key properties of 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 435.81 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).