1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone

C24H23ClF4N4O2 — CID 159531319

IUPAC1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnn(C4CCN(CC(F)(F)F)CC4)c3)c2)c1F
InChIInChI=1S/C24H23ClF4N4O2/c1-14-2-3-18(25)21(22(14)26)23(35)16-9-19(30-11-16)20(34)8-15-10-31-33(12-15)17-4-6-32(7-5-17)13-24(27,28)29/h2-3,9-12,17,30H,4-8,13H2,1H3
InChIKeyMDAMWJFCIKDZOF-UHFFFAOYSA-N
MW510.92 g/mol
LogP5.17
Rot. Bonds7

About 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone

1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone (PubChem CID 159531319) has the molecular formula C24H23ClF4N4O2 and a molecular weight of 510.92 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone
PubChem CID159531319
Molecular FormulaC24H23ClF4N4O2
Molecular Weight510.92 g/mol
Exact Mass510.14
IUPAC Name1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnn(C4CCN(CC(F)(F)F)CC4)c3)c2)c1F
InChIInChI=1S/C24H23ClF4N4O2/c1-14-2-3-18(25)21(22(14)26)23(35)16-9-19(30-11-16)20(34)8-15-10-31-33(12-15)17-4-6-32(7-5-17)13-24(27,28)29/h2-3,9-12,17,30H,4-8,13H2,1H3
InChIKeyMDAMWJFCIKDZOF-UHFFFAOYSA-N
XLogP5.17
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone (CID 159531319) is 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone is Cc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnn(C4CCN(CC(F)(F)F)CC4)c3)c2)c1F.
What is the InChIKey of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone?
The InChIKey is MDAMWJFCIKDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O2/c1-14-2-3-18(25)21(22(14)26)23(35)16-9-19(30-11-16)20(34)8-15-10-31-33(12-15)17-4-6-32(7-5-17)13-24(27,28)29/h2-3,9-12,17,30H,4-8,13H2,1H3.
What are the key properties of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone?
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone has a molecular weight of 510.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 159531319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).