4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C18H12F3N5O — CID 129207000

IUPAC4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)27-12-3-1-10(2-4-12)11-7-13-14(9-25-16(13)24-8-11)15-5-6-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26)
InChIKeyWRJVXZDHOXZXQE-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.17
Rot. Bonds3

About 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129207000) has the molecular formula C18H12F3N5O and a molecular weight of 371.32 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129207000
Molecular FormulaC18H12F3N5O
Molecular Weight371.32 g/mol
Exact Mass371.10
IUPAC Name4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)27-12-3-1-10(2-4-12)11-7-13-14(9-25-16(13)24-8-11)15-5-6-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26)
InChIKeyWRJVXZDHOXZXQE-UHFFFAOYSA-N
XLogP4.17
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129207000) is 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.
What is the InChIKey of 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is WRJVXZDHOXZXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O/c19-18(20,21)27-12-3-1-10(2-4-12)11-7-13-14(9-25-16(13)24-8-11)15-5-6-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 371.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129207000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).