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

C27H22F3N5O2 — CID 118394458

IUPAC3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CCC(=O)N4)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O2/c1-35-14-13-20(34-35)18-15-17(7-8-19(18)27(28,29)30)26(37)33-23-10-9-22(21-11-12-24(36)31-21)32-25(23)16-5-3-2-4-6-16/h2-10,13-15,21H,11-12H2,1H3,(H,31,36)(H,33,37)
InChIKeyIIUUPBNZQBOOIT-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.37
Rot. Bonds5

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

3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 118394458) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID118394458
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CCC(=O)N4)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O2/c1-35-14-13-20(34-35)18-15-17(7-8-19(18)27(28,29)30)26(37)33-23-10-9-22(21-11-12-24(36)31-21)32-25(23)16-5-3-2-4-6-16/h2-10,13-15,21H,11-12H2,1H3,(H,31,36)(H,33,37)
InChIKeyIIUUPBNZQBOOIT-UHFFFAOYSA-N
XLogP5.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 118394458) is 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(C4CCC(=O)N4)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IIUUPBNZQBOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-35-14-13-20(34-35)18-15-17(7-8-19(18)27(28,29)30)26(37)33-23-10-9-22(21-11-12-24(36)31-21)32-25(23)16-5-3-2-4-6-16/h2-10,13-15,21H,11-12H2,1H3,(H,31,36)(H,33,37).
What are the key properties of 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 505.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).