cis-(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

C18H13ClF3N5O — CID 134152062

About cis-(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

cis-(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 (PubChem CID 134152062) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is cis-(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.

Molecular Properties

• Compound Name: cis-(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
• PubChem CID: 134152062
• Molecular Formula: C18H13ClF3N5O
• Molecular Weight: 407.78 g/mol
• Exact Mass: 407.08
• IUPAC Name: cis-(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
• SMILES: Cc1cc([C@@H]2C[C@H]2C#N)n2c(=O)cc(Cn3nc(C(F)(F)F)cc3Cl)nc2c1
• InChI: InChI=1S/C18H13ClF3N5O/c1-9-2-13(12-4-10(12)7-23)27-16(3-9)24-11(5-17(27)28)8-26-15(19)6-14(25-26)18(20,21)22/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1
• InChIKey: XSISCWOKUQLCCR-CMPLNLGQSA-N
• XLogP: 3.55
• TPSA: 75.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.78
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(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?

The IUPAC name of cis-(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) is cis-(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.

What is the SMILES notation for cis-(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?

The canonical SMILES for cis-(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 is Cc1cc([C@@H]2C[C@H]2C#N)n2c(=O)cc(Cn3nc(C(F)(F)F)cc3Cl)nc2c1.

What is the InChIKey of cis-(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?

The InChIKey is XSISCWOKUQLCCR-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-9-2-13(12-4-10(12)7-23)27-16(3-9)24-11(5-17(27)28)8-26-15(19)6-14(25-26)18(20,21)22/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1.

What are the key properties of cis-(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?

cis-(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 has a molecular weight of 407.78 g/mol, XLogP of 3.55, 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]-8-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134152062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).