7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C23H16F3N5O2 — CID 158540899

IUPAC7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1cccc(N2C(=O)Cc3c(C(N)=O)nc(-c4ccc(C5(C(F)(F)F)C=N5)cc4)nc32)c1
InChIInChI=1S/C23H16F3N5O2/c1-12-3-2-4-15(9-12)31-17(32)10-16-18(19(27)33)29-20(30-21(16)31)13-5-7-14(8-6-13)22(11-28-22)23(24,25)26/h2-9,11H,10H2,1H3,(H2,27,33)
InChIKeyFGCRICXZVHMLGO-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.61
Rot. Bonds4

About 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 158540899) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID158540899
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Name7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1cccc(N2C(=O)Cc3c(C(N)=O)nc(-c4ccc(C5(C(F)(F)F)C=N5)cc4)nc32)c1
InChIInChI=1S/C23H16F3N5O2/c1-12-3-2-4-15(9-12)31-17(32)10-16-18(19(27)33)29-20(30-21(16)31)13-5-7-14(8-6-13)22(11-28-22)23(24,25)26/h2-9,11H,10H2,1H3,(H2,27,33)
InChIKeyFGCRICXZVHMLGO-UHFFFAOYSA-N
XLogP3.61
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-butylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;hexakis(carbon dioxide);bis(7-(3-ethylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);bis(7-(3-methylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);2-(4-methylphenyl)-6-oxo-7-(3-propylphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 160935841
7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159647622
2-(6-bromo-2-pyridinyl)-7-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 158874870
7-(4-methylphenyl)-6-oxo-2-thiophen-2-yl-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 161493416
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3619163
3-(3-methylphenyl)-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 60837913
1,5-bis(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 13292301
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
1-(3-methylphenyl)-5-sulfanylidenepyrrolidin-2-one
CID 141465001
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 158540899) is 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1cccc(N2C(=O)Cc3c(C(N)=O)nc(-c4ccc(C5(C(F)(F)F)C=N5)cc4)nc32)c1.
What is the InChIKey of 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is FGCRICXZVHMLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-12-3-2-4-15(9-12)31-17(32)10-16-18(19(27)33)29-20(30-21(16)31)13-5-7-14(8-6-13)22(11-28-22)23(24,25)26/h2-9,11H,10H2,1H3,(H2,27,33).
What are the key properties of 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 158540899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).