(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C40H32Cl2F6N8O2 — CID 87728992

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1CC(c2ccc(C(F)(F)F)cc2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1.CC1CC(c2cccc(C(F)(F)F)c2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/2C20H16ClF3N4O/c1-12-8-14(13-2-4-15(5-3-13)20(22,23)24)6-7-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17;1-12-7-14(13-3-2-4-15(8-13)20(22,23)24)5-6-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17/h2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3
InChIKeyTVPZNUSAXDCLJO-UHFFFAOYSA-N
MW841.64 g/mol
LogP9.44
Rot. Bonds4

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 87728992) has the molecular formula C40H32Cl2F6N8O2 and a molecular weight of 841.64 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID87728992
Molecular FormulaC40H32Cl2F6N8O2
Molecular Weight841.64 g/mol
Exact Mass840.19
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1CC(c2ccc(C(F)(F)F)cc2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1.CC1CC(c2cccc(C(F)(F)F)c2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/2C20H16ClF3N4O/c1-12-8-14(13-2-4-15(5-3-13)20(22,23)24)6-7-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17;1-12-7-14(13-3-2-4-15(8-13)20(22,23)24)5-6-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17/h2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3
InChIKeyTVPZNUSAXDCLJO-UHFFFAOYSA-N
XLogP9.44
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.64
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 87728992) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1CC(c2ccc(C(F)(F)F)cc2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1.CC1CC(c2cccc(C(F)(F)F)c2)=CCN1C(=O)c1cc2ncc(Cl)cn2n1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is TVPZNUSAXDCLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClF3N4O/c1-12-8-14(13-2-4-15(5-3-13)20(22,23)24)6-7-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17;1-12-7-14(13-3-2-4-15(8-13)20(22,23)24)5-6-27(12)19(29)17-9-18-25-10-16(21)11-28(18)26-17/h2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 841.64 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 87728992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).