2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H19ClF5N5O2 — CID 175986512

IUPAC2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2cc(F)ccc2Cl)c2c(-c3c(F)cc(C(F)(F)F)cc3C(N)=O)c[nH]c2n1
InChIInChI=1S/C25H19ClF5N5O2/c1-24(2,3)22(38)36-23-34-19(12-8-11(27)4-5-15(12)26)18-14(9-33-21(18)35-23)17-13(20(32)37)6-10(7-16(17)28)25(29,30)31/h4-9H,1-3H3,(H2,32,37)(H2,33,34,35,36,38)
InChIKeyXPRNCFXSZGJXIK-UHFFFAOYSA-N
MW551.90 g/mol
LogP6.33
Rot. Bonds4

About 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175986512) has the molecular formula C25H19ClF5N5O2 and a molecular weight of 551.90 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID175986512
Molecular FormulaC25H19ClF5N5O2
Molecular Weight551.90 g/mol
Exact Mass551.11
IUPAC Name2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2cc(F)ccc2Cl)c2c(-c3c(F)cc(C(F)(F)F)cc3C(N)=O)c[nH]c2n1
InChIInChI=1S/C25H19ClF5N5O2/c1-24(2,3)22(38)36-23-34-19(12-8-11(27)4-5-15(12)26)18-14(9-33-21(18)35-23)17-13(20(32)37)6-10(7-16(17)28)25(29,30)31/h4-9H,1-3H3,(H2,32,37)(H2,33,34,35,36,38)
InChIKeyXPRNCFXSZGJXIK-UHFFFAOYSA-N
XLogP6.33
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994775
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
3-fluoro-2,5-bis(trifluoromethyl)benzamide
CID 118998212
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 73056222
N-(3,4-dichlorophenyl)-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968831
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 175986457
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
CID 162534510
N-[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrido[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 68899264
N-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroacetamide
CID 103646595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175986512) is 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)C(=O)Nc1nc(-c2cc(F)ccc2Cl)c2c(-c3c(F)cc(C(F)(F)F)cc3C(N)=O)c[nH]c2n1.
What is the InChIKey of 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XPRNCFXSZGJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N5O2/c1-24(2,3)22(38)36-23-34-19(12-8-11(27)4-5-15(12)26)18-14(9-33-21(18)35-23)17-13(20(32)37)6-10(7-16(17)28)25(29,30)31/h4-9H,1-3H3,(H2,32,37)(H2,33,34,35,36,38).
What are the key properties of 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 551.90 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175986512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).