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

C18H12ClF4N5O — CID 145169525

IUPAC(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1[C@@H](C#N)[C@@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C18H12ClF4N5O/c1-8-10(6-24)16(8)17-11(20)2-3-14-25-9(4-15(29)28(14)17)7-27-13(19)5-12(26-27)18(21,22)23/h2-5,8,10,16H,7H2,1H3/t8-,10-,16-/m1/s1
InChIKeyFEUUDBHTNKYTLL-DOZZXWOPSA-N
MW425.77 g/mol
LogP3.62
Rot. Bonds3

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

(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile (PubChem CID 145169525) has the molecular formula C18H12ClF4N5O and a molecular weight of 425.77 g/mol. Its IUPAC name is (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile
PubChem CID145169525
Molecular FormulaC18H12ClF4N5O
Molecular Weight425.77 g/mol
Exact Mass425.07
IUPAC Name(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1[C@@H](C#N)[C@@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C18H12ClF4N5O/c1-8-10(6-24)16(8)17-11(20)2-3-14-25-9(4-15(29)28(14)17)7-27-13(19)5-12(26-27)18(21,22)23/h2-5,8,10,16H,7H2,1H3/t8-,10-,16-/m1/s1
InChIKeyFEUUDBHTNKYTLL-DOZZXWOPSA-N
XLogP3.62
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile with MolForge

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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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile (CID 145169525) is (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile is C[C@@H]1[C@@H](C#N)[C@@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile?
The InChIKey is FEUUDBHTNKYTLL-DOZZXWOPSA-N. The full InChI is InChI=1S/C18H12ClF4N5O/c1-8-10(6-24)16(8)17-11(20)2-3-14-25-9(4-15(29)28(14)17)7-27-13(19)5-12(26-27)18(21,22)23/h2-5,8,10,16H,7H2,1H3/t8-,10-,16-/m1/s1.
What are the key properties of (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile?
(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile has a molecular weight of 425.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 145169525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).