2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C27H22F4N6O2 — CID 118393704

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O2/c1-36-11-9-21(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(39)33-22-14-32-23(15-37-10-5-8-24(37)38)34-25(22)16-6-3-2-4-7-16/h2-4,6-7,9,11-14H,5,8,10,15H2,1H3,(H,33,39)
InChIKeyAARXUGOQUWWYKI-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.08
Rot. Bonds6

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393704) has the molecular formula C27H22F4N6O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393704
Molecular FormulaC27H22F4N6O2
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O2/c1-36-11-9-21(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(39)33-22-14-32-23(15-37-10-5-8-24(37)38)34-25(22)16-6-3-2-4-7-16/h2-4,6-7,9,11-14H,5,8,10,15H2,1H3,(H,33,39)
InChIKeyAARXUGOQUWWYKI-UHFFFAOYSA-N
XLogP5.08
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393704) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is AARXUGOQUWWYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-36-11-9-21(35-36)17-12-18(20(28)13-19(17)27(29,30)31)26(39)33-22-14-32-23(15-37-10-5-8-24(37)38)34-25(22)16-6-3-2-4-7-16/h2-4,6-7,9,11-14H,5,8,10,15H2,1H3,(H,33,39).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).