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

C22H20ClF2N5O — CID 164918919

IUPAC1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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)c1
InChIInChI=1S/C22H20ClF2N5O/c1-12(14-4-3-5-15(8-14)22(24,25)13(2)31)29-19-16-9-17(21(10-26)6-7-21)18(23)30-20(16)28-11-27-19/h3-5,8-9,11-13,31H,6-7H2,1-2H3,(H,27,28,29,30)/t12-,13+/m1/s1
InChIKeyYSTICCMVFGMDEU-OLZOCXBDSA-N
MW443.89 g/mol
LogP4.88
Rot. Bonds6

About 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918919) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164918919
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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)c1
InChIInChI=1S/C22H20ClF2N5O/c1-12(14-4-3-5-15(8-14)22(24,25)13(2)31)29-19-16-9-17(21(10-26)6-7-21)18(23)30-20(16)28-11-27-19/h3-5,8-9,11-13,31H,6-7H2,1-2H3,(H,27,28,29,30)/t12-,13+/m1/s1
InChIKeyYSTICCMVFGMDEU-OLZOCXBDSA-N
XLogP4.88
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]phenyl]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]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918919) is 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]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-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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]phenyl]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)c1.
What is the InChIKey of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is YSTICCMVFGMDEU-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c1-12(14-4-3-5-15(8-14)22(24,25)13(2)31)29-19-16-9-17(21(10-26)6-7-21)18(23)30-20(16)28-11-27-19/h3-5,8-9,11-13,31H,6-7H2,1-2H3,(H,27,28,29,30)/t12-,13+/m1/s1.
What are the key properties of 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]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]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 443.89 g/mol, XLogP of 4.88, 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]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).