cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C18H14ClF2N5O — CID 140869614

IUPACcis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(F)(F)c1cc(Cl)n(Cc2cc(=O)n3c([C@@H]4C[C@H]4C#N)cccc3n2)n1
InChIInChI=1S/C18H14ClF2N5O/c1-18(20,21)14-7-15(19)25(24-14)9-11-6-17(27)26-13(12-5-10(12)8-22)3-2-4-16(26)23-11/h2-4,6-7,10,12H,5,9H2,1H3/t10-,12+/m0/s1
InChIKeyMDIPIFAXDQKSGJ-CMPLNLGQSA-N
MW389.79 g/mol
LogP3.33
Rot. Bonds4

About cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile

cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 140869614) has the molecular formula C18H14ClF2N5O and a molecular weight of 389.79 g/mol. Its IUPAC name is cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID140869614
Molecular FormulaC18H14ClF2N5O
Molecular Weight389.79 g/mol
Exact Mass389.09
IUPAC Namecis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(F)(F)c1cc(Cl)n(Cc2cc(=O)n3c([C@@H]4C[C@H]4C#N)cccc3n2)n1
InChIInChI=1S/C18H14ClF2N5O/c1-18(20,21)14-7-15(19)25(24-14)9-11-6-17(27)26-13(12-5-10(12)8-22)3-2-4-16(26)23-11/h2-4,6-7,10,12H,5,9H2,1H3/t10-,12+/m0/s1
InChIKeyMDIPIFAXDQKSGJ-CMPLNLGQSA-N
XLogP3.33
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 140869614) is cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is CC(F)(F)c1cc(Cl)n(Cc2cc(=O)n3c([C@@H]4C[C@H]4C#N)cccc3n2)n1.
What is the InChIKey of cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is MDIPIFAXDQKSGJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H14ClF2N5O/c1-18(20,21)14-7-15(19)25(24-14)9-11-6-17(27)26-13(12-5-10(12)8-22)3-2-4-16(26)23-11/h2-4,6-7,10,12H,5,9H2,1H3/t10-,12+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 389.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 140869614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).