2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide

C27H21F4N5O2 — CID 118411468

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CNC(=O)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H21F4N5O2/c1-36-10-9-22(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(38)34-23-8-7-21(16-11-24(37)32-14-16)33-25(23)15-5-3-2-4-6-15/h2-10,12-13,16H,11,14H2,1H3,(H,32,37)(H,34,38)
InChIKeyDCSOBRBVZYFEOM-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.16
Rot. Bonds5

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 118411468) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID118411468
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CNC(=O)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H21F4N5O2/c1-36-10-9-22(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(38)34-23-8-7-21(16-11-24(37)32-14-16)33-25(23)15-5-3-2-4-6-15/h2-10,12-13,16H,11,14H2,1H3,(H,32,37)(H,34,38)
InChIKeyDCSOBRBVZYFEOM-UHFFFAOYSA-N
XLogP5.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 118411468) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(C4CNC(=O)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DCSOBRBVZYFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-36-10-9-22(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(38)34-23-8-7-21(16-11-24(37)32-14-16)33-25(23)15-5-3-2-4-6-15/h2-10,12-13,16H,11,14H2,1H3,(H,32,37)(H,34,38).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 523.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).