cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C17H10ClF4N5O — CID 134153879

IUPACcis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H10ClF4N5O/c18-13-5-12(17(20,21)22)25-26(13)7-9-4-15(28)27-14(24-9)2-1-11(19)16(27)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1
InChIKeyCMWBJBAILPBLIB-WCBMZHEXSA-N
MW411.75 g/mol
LogP3.38
Rot. Bonds3

About cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile

cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 134153879) has the molecular formula C17H10ClF4N5O and a molecular weight of 411.75 g/mol. Its IUPAC name is cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-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]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID134153879
Molecular FormulaC17H10ClF4N5O
Molecular Weight411.75 g/mol
Exact Mass411.05
IUPAC Namecis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H10ClF4N5O/c18-13-5-12(17(20,21)22)25-26(13)7-9-4-15(28)27-14(24-9)2-1-11(19)16(27)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1
InChIKeyCMWBJBAILPBLIB-WCBMZHEXSA-N
XLogP3.38
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
CID 127046129
(1r,2r)-2-(2-{[5-Chloro-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]methyl}-7-Methyl-4-Oxo-4h-Pyrido[1,2-A]pyrimidin-6-Yl)cyclopropane-1-Carbonitrile
CID 134157459
(1S,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
CID 91669250
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630616
cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630795
(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
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134150634
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134152062
(1S,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 139578334
cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
CID 127045915
cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-methoxy-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134146341
2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-cyclopropyl-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 134153491

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-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]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 134153879) is cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-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]-7-fluoro-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]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@H]1c1c(F)ccc2nc(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]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is CMWBJBAILPBLIB-WCBMZHEXSA-N. The full InChI is InChI=1S/C17H10ClF4N5O/c18-13-5-12(17(20,21)22)25-26(13)7-9-4-15(28)27-14(24-9)2-1-11(19)16(27)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 411.75 g/mol, XLogP of 3.38, 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]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134153879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).