4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C30H25F3N6O3 — CID 11192423

IUPAC4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)n1ccc2c(Nc3cccc(C(C)O)c3)ncnc21
InChIInChI=1S/C30H25F3N6O3/c1-17-9-10-23(37-28(41)20-6-3-7-21(13-20)30(31,32)33)15-25(17)38-29(42)39-12-11-24-26(34-16-35-27(24)39)36-22-8-4-5-19(14-22)18(2)40/h3-16,18,40H,1-2H3,(H,37,41)(H,38,42)(H,34,35,36)
InChIKeyFWZPOTDOHKDVIT-UHFFFAOYSA-N
MW574.56 g/mol
LogP6.89
Rot. Bonds6

About 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11192423) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11192423
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)n1ccc2c(Nc3cccc(C(C)O)c3)ncnc21
InChIInChI=1S/C30H25F3N6O3/c1-17-9-10-23(37-28(41)20-6-3-7-21(13-20)30(31,32)33)15-25(17)38-29(42)39-12-11-24-26(34-16-35-27(24)39)36-22-8-4-5-19(14-22)18(2)40/h3-16,18,40H,1-2H3,(H,37,41)(H,38,42)(H,34,35,36)
InChIKeyFWZPOTDOHKDVIT-UHFFFAOYSA-N
XLogP6.89
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11192423) is 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)n1ccc2c(Nc3cccc(C(C)O)c3)ncnc21.
What is the InChIKey of 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is FWZPOTDOHKDVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-17-9-10-23(37-28(41)20-6-3-7-21(13-20)30(31,32)33)15-25(17)38-29(42)39-12-11-24-26(34-16-35-27(24)39)36-22-8-4-5-19(14-22)18(2)40/h3-16,18,40H,1-2H3,(H,37,41)(H,38,42)(H,34,35,36).
What are the key properties of 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 574.56 g/mol, XLogP of 6.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11192423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).