1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone

C24H24ClFN4O2 — CID 149118894

IUPAC1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnc(CC4CCNCC4)nc3)c2)c1F
InChIInChI=1S/C24H24ClFN4O2/c1-14-2-3-18(25)22(23(14)26)24(32)17-10-19(28-13-17)20(31)8-16-11-29-21(30-12-16)9-15-4-6-27-7-5-15/h2-3,10-13,15,27-28H,4-9H2,1H3
InChIKeyQZCXDMCVOGCUOY-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.10
Rot. Bonds7

About 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone

1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone (PubChem CID 149118894) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
PubChem CID149118894
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnc(CC4CCNCC4)nc3)c2)c1F
InChIInChI=1S/C24H24ClFN4O2/c1-14-2-3-18(25)22(23(14)26)24(32)17-10-19(28-13-17)20(31)8-16-11-29-21(30-12-16)9-15-4-6-27-7-5-15/h2-3,10-13,15,27-28H,4-9H2,1H3
InChIKeyQZCXDMCVOGCUOY-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone (CID 149118894) is 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone is Cc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)Cc3cnc(CC4CCNCC4)nc3)c2)c1F.
What is the InChIKey of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone?
The InChIKey is QZCXDMCVOGCUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-14-2-3-18(25)22(23(14)26)24(32)17-10-19(28-13-17)20(31)8-16-11-29-21(30-12-16)9-15-4-6-27-7-5-15/h2-3,10-13,15,27-28H,4-9H2,1H3.
What are the key properties of 1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone?
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone has a molecular weight of 454.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 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-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 149118894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).