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

C17H11ClF3N5O — CID 134137374

IUPACcis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1c1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H11ClF3N5O/c18-14-6-13(17(19,20)21)24-25(14)8-10-5-16(27)26-12(11-4-9(11)7-22)2-1-3-15(26)23-10/h1-3,5-6,9,11H,4,8H2/t9-,11+/m0/s1
InChIKeyDOWVTWKIXIRDDR-GXSJLCMTSA-N
MW393.76 g/mol
LogP3.24
Rot. Bonds3

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

cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 134137374) has the molecular formula C17H11ClF3N5O and a molecular weight of 393.76 g/mol. Its IUPAC name is cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID134137374
Molecular FormulaC17H11ClF3N5O
Molecular Weight393.76 g/mol
Exact Mass393.06
IUPAC Namecis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1c1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H11ClF3N5O/c18-14-6-13(17(19,20)21)24-25(14)8-10-5-16(27)26-12(11-4-9(11)7-22)2-1-3-15(26)23-10/h1-3,5-6,9,11H,4,8H2/t9-,11+/m0/s1
InChIKeyDOWVTWKIXIRDDR-GXSJLCMTSA-N
XLogP3.24
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 134137374) is cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@H]1c1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is DOWVTWKIXIRDDR-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H11ClF3N5O/c18-14-6-13(17(19,20)21)24-25(14)8-10-5-16(27)26-12(11-4-9(11)7-22)2-1-3-15(26)23-10/h1-3,5-6,9,11H,4,8H2/t9-,11+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 393.76 g/mol, XLogP of 3.24, 3 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-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134137374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).