4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C22H16F3N5O3 — CID 175935545

IUPAC4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESNC(=O)n1ccc2c(Oc3ccccc3NC(=O)Cc3ccc(C(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)14-7-5-13(6-8-14)11-18(31)29-16-3-1-2-4-17(16)33-20-15-9-10-30(21(26)32)19(15)27-12-28-20/h1-10,12H,11H2,(H2,26,32)(H,29,31)
InChIKeyQHMNKBSPMJCIHT-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.35
Rot. Bonds5

About 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 175935545) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID175935545
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESNC(=O)n1ccc2c(Oc3ccccc3NC(=O)Cc3ccc(C(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)14-7-5-13(6-8-14)11-18(31)29-16-3-1-2-4-17(16)33-20-15-9-10-30(21(26)32)19(15)27-12-28-20/h1-10,12H,11H2,(H2,26,32)(H,29,31)
InChIKeyQHMNKBSPMJCIHT-UHFFFAOYSA-N
XLogP4.35
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 175935545) is 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide is NC(=O)n1ccc2c(Oc3ccccc3NC(=O)Cc3ccc(C(F)(F)F)cc3)ncnc21.
What is the InChIKey of 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is QHMNKBSPMJCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)14-7-5-13(6-8-14)11-18(31)29-16-3-1-2-4-17(16)33-20-15-9-10-30(21(26)32)19(15)27-12-28-20/h1-10,12H,11H2,(H2,26,32)(H,29,31).
What are the key properties of 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 175935545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).