1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H21ClF3N5O — CID 164918681

About 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918681) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918681
• Molecular Formula: C23H21ClF3N5O
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.14
• IUPAC Name: 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H](C)O)c2F)c2cc(C3(C#N)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C23H21ClF3N5O/c1-11(14-5-4-6-16(18(14)25)23(26,27)12(2)33)29-20-15-9-17(22(10-28)7-8-22)19(24)32-21(15)31-13(3)30-20/h4-6,9,11-12,33H,7-8H2,1-3H3,(H,29,30,31,32)/t11-,12-/m1/s1
• InChIKey: XQDCQIQXBLMMCX-VXGBXAGGSA-N
• XLogP: 5.33
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	5.33
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-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918681) is 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H](C)O)c2F)c2cc(C3(C#N)CC3)c(Cl)nc2n1.

What is the InChIKey of 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is XQDCQIQXBLMMCX-VXGBXAGGSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-11(14-5-4-6-16(18(14)25)23(26,27)12(2)33)29-20-15-9-17(22(10-28)7-8-22)19(24)32-21(15)31-13(3)30-20/h4-6,9,11-12,33H,7-8H2,1-3H3,(H,29,30,31,32)/t11-,12-/m1/s1.

What are the key properties of 1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[7-chloro-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 475.90 g/mol, XLogP of 5.33, 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-[[(1R)-1-[3-[(2R)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).