1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C22H19ClF3N5O — CID 177000216

About 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 177000216) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 177000216
• Molecular Formula: C22H19ClF3N5O
• Molecular Weight: 461.88 g/mol
• Exact Mass: 461.12
• IUPAC Name: 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: CC(C)(O)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1F
• InChI: InChI=1S/C22H19ClF3N5O/c1-20(2,32)22(25,26)14-5-3-4-12(16(14)24)9-28-18-13-8-15(21(10-27)6-7-21)17(23)31-19(13)30-11-29-18/h3-5,8,11,32H,6-7,9H2,1-2H3,(H,28,29,30,31)
• InChIKey: KDLPXLZXTGIKCQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.88
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 177000216) is 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is CC(C)(O)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1F.

What is the InChIKey of 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is KDLPXLZXTGIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c1-20(2,32)22(25,26)14-5-3-4-12(16(14)24)9-28-18-13-8-15(21(10-27)6-7-21)17(23)31-19(13)30-11-29-18/h3-5,8,11,32H,6-7,9H2,1-2H3,(H,28,29,30,31).

What are the key properties of 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 461.88 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177000216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).