[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C18H16ClF2N5O — CID 50747297

IUPAC[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCCC3c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C18H16ClF2N5O/c1-10-9-14(15(20)21)26-18(22-10)23-16(24-26)17(27)25-8-2-3-13(25)11-4-6-12(19)7-5-11/h4-7,9,13,15H,2-3,8H2,1H3
InChIKeyRPFICBSDSUCLDD-UHFFFAOYSA-N
MW391.81 g/mol
LogP4.00
Rot. Bonds3

About [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 50747297) has the molecular formula C18H16ClF2N5O and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID50747297
Molecular FormulaC18H16ClF2N5O
Molecular Weight391.81 g/mol
Exact Mass391.10
IUPAC Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCCC3c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C18H16ClF2N5O/c1-10-9-14(15(20)21)26-18(22-10)23-16(24-26)17(27)25-8-2-3-13(25)11-4-6-12(19)7-5-11/h4-7,9,13,15H,2-3,8H2,1H3
InChIKeyRPFICBSDSUCLDD-UHFFFAOYSA-N
XLogP4.00
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 50747297) is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1cc(C(F)F)n2nc(C(=O)N3CCCC3c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is RPFICBSDSUCLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O/c1-10-9-14(15(20)21)26-18(22-10)23-16(24-26)17(27)25-8-2-3-13(25)11-4-6-12(19)7-5-11/h4-7,9,13,15H,2-3,8H2,1H3.
What are the key properties of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 391.81 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 50747297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).