3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide

C16H14F3N5O2 — CID 42634040

IUPAC3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
SMILESNC(=O)CCn1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)26-11-3-1-10(2-4-11)23-14-12-5-7-24(8-6-13(20)25)15(12)22-9-21-14/h1-5,7,9H,6,8H2,(H2,20,25)(H,21,22,23)
InChIKeyXLVMADINVYYTKE-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide

3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide (PubChem CID 42634040) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
PubChem CID42634040
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
SMILESNC(=O)CCn1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)26-11-3-1-10(2-4-11)23-14-12-5-7-24(8-6-13(20)25)15(12)22-9-21-14/h1-5,7,9H,6,8H2,(H2,20,25)(H,21,22,23)
InChIKeyXLVMADINVYYTKE-UHFFFAOYSA-N
XLogP2.95
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide (CID 42634040) is 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide is NC(=O)CCn1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The InChIKey is XLVMADINVYYTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c17-16(18,19)26-11-3-1-10(2-4-11)23-14-12-5-7-24(8-6-13(20)25)15(12)22-9-21-14/h1-5,7,9H,6,8H2,(H2,20,25)(H,21,22,23).
What are the key properties of 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide has a molecular weight of 365.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 42634040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).