[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C27H30F3N5O — CID 58016717

IUPAC[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccnn2C)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H30F3N5O/c1-18-16-22(19-6-5-7-20(17-19)27(28,29)30)25(23-8-11-31-33(23)2)32-24(18)26(36)35-14-9-21(10-15-35)34-12-3-4-13-34/h5-8,11,16-17,21H,3-4,9-10,12-15H2,1-2H3
InChIKeyBOYRDLLTIQFFOJ-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.18
Rot. Bonds4

About [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58016717) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID58016717
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccnn2C)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H30F3N5O/c1-18-16-22(19-6-5-7-20(17-19)27(28,29)30)25(23-8-11-31-33(23)2)32-24(18)26(36)35-14-9-21(10-15-35)34-12-3-4-13-34/h5-8,11,16-17,21H,3-4,9-10,12-15H2,1-2H3
InChIKeyBOYRDLLTIQFFOJ-UHFFFAOYSA-N
XLogP5.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58016717) is [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccnn2C)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is BOYRDLLTIQFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-18-16-22(19-6-5-7-20(17-19)27(28,29)30)25(23-8-11-31-33(23)2)32-24(18)26(36)35-14-9-21(10-15-35)34-12-3-4-13-34/h5-8,11,16-17,21H,3-4,9-10,12-15H2,1-2H3.
What are the key properties of [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 497.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(2-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58016717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).