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

C22H19ClF3N5O — CID 164918764

IUPAC1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESC[C@H](O)C(F)(F)c1cccc([C@@H](C)Nc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1F
InChIInChI=1S/C22H19ClF3N5O/c1-11(13-4-3-5-15(17(13)24)22(25,26)12(2)32)30-19-14-8-16(21(9-27)6-7-21)18(23)31-20(14)29-10-28-19/h3-5,8,10-12,32H,6-7H2,1-2H3,(H,28,29,30,31)/t11-,12+/m1/s1
InChIKeyOVNUGGWKPAHPCT-NEPJUHHUSA-N
MW461.88 g/mol
LogP5.02
Rot. Bonds6

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

1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918764) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164918764
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESC[C@H](O)C(F)(F)c1cccc([C@@H](C)Nc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1F
InChIInChI=1S/C22H19ClF3N5O/c1-11(13-4-3-5-15(17(13)24)22(25,26)12(2)32)30-19-14-8-16(21(9-27)6-7-21)18(23)31-20(14)29-10-28-19/h3-5,8,10-12,32H,6-7H2,1-2H3,(H,28,29,30,31)/t11-,12+/m1/s1
InChIKeyOVNUGGWKPAHPCT-NEPJUHHUSA-N
XLogP5.02
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918764) is 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C[C@H](O)C(F)(F)c1cccc([C@@H](C)Nc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1F.
What is the InChIKey of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is OVNUGGWKPAHPCT-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c1-11(13-4-3-5-15(17(13)24)22(25,26)12(2)32)30-19-14-8-16(21(9-27)6-7-21)18(23)31-20(14)29-10-28-19/h3-5,8,10-12,32H,6-7H2,1-2H3,(H,28,29,30,31)/t11-,12+/m1/s1.
What are the key properties of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 461.88 g/mol, XLogP of 5.02, 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-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).