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

C19H18ClF2N5O — CID 145169530

IUPAC(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile
SMILESCC(C#N)[C@@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C19H18ClF2N5O/c1-11(9-23)12(2)14-5-4-6-17-24-13(7-18(28)27(14)17)10-26-16(20)8-15(25-26)19(3,21)22/h4-8,11-12H,10H2,1-3H3/t11?,12-/m1/s1
InChIKeyFUFPXCNKTNFHAM-PIJUOVFKSA-N
MW405.84 g/mol
LogP3.97
Rot. Bonds5

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

(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile (PubChem CID 145169530) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile.

Molecular Properties

Compound Name(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile
PubChem CID145169530
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile
SMILESCC(C#N)[C@@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C19H18ClF2N5O/c1-11(9-23)12(2)14-5-4-6-17-24-13(7-18(28)27(14)17)10-26-16(20)8-15(25-26)19(3,21)22/h4-8,11-12H,10H2,1-3H3/t11?,12-/m1/s1
InChIKeyFUFPXCNKTNFHAM-PIJUOVFKSA-N
XLogP3.97
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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-[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
US10280165, Example 43
CID 122630649
US10280165, Example 44
CID 134489507

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile?
The IUPAC name of (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile (CID 145169530) is (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile.
What is the SMILES notation for (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile?
The canonical SMILES for (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile is CC(C#N)[C@@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile?
The InChIKey is FUFPXCNKTNFHAM-PIJUOVFKSA-N. The full InChI is InChI=1S/C19H18ClF2N5O/c1-11(9-23)12(2)14-5-4-6-17-24-13(7-18(28)27(14)17)10-26-16(20)8-15(25-26)19(3,21)22/h4-8,11-12H,10H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile?
(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile has a molecular weight of 405.84 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile is sourced from PubChem (CID 145169530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).