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

C17H12ClF4N5O — CID 122630650

IUPAC(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile
SMILESC[C@H](CC#N)c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H12ClF4N5O/c1-9(4-5-23)16-11(19)2-3-14-24-10(6-15(28)27(14)16)8-26-13(18)7-12(25-26)17(20,21)22/h2-3,6-7,9H,4,8H2,1H3/t9-/m1/s1
InChIKeySMDYBOAKYCGESZ-SECBINFHSA-N
MW413.76 g/mol
LogP3.77
Rot. Bonds4

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

(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile (PubChem CID 122630650) has the molecular formula C17H12ClF4N5O and a molecular weight of 413.76 g/mol. Its IUPAC name is (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile
PubChem CID122630650
Molecular FormulaC17H12ClF4N5O
Molecular Weight413.76 g/mol
Exact Mass413.07
IUPAC Name(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile
SMILESC[C@H](CC#N)c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C17H12ClF4N5O/c1-9(4-5-23)16-11(19)2-3-14-24-10(6-15(28)27(14)16)8-26-13(18)7-12(25-26)17(20,21)22/h2-3,6-7,9H,4,8H2,1H3/t9-/m1/s1
InChIKeySMDYBOAKYCGESZ-SECBINFHSA-N
XLogP3.77
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile?
The IUPAC name of (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile (CID 122630650) is (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile.
What is the SMILES notation for (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile?
The canonical SMILES for (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile is C[C@H](CC#N)c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile?
The InChIKey is SMDYBOAKYCGESZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H12ClF4N5O/c1-9(4-5-23)16-11(19)2-3-14-24-10(6-15(28)27(14)16)8-26-13(18)7-12(25-26)17(20,21)22/h2-3,6-7,9H,4,8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile?
(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile has a molecular weight of 413.76 g/mol, XLogP of 3.77, 4 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-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile is sourced from PubChem (CID 122630650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).