3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

C26H26F3N5O2 — CID 89495384

IUPAC3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(Nc1cncc(-c2c[nH]c3ncc(OCc4ccccc4)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-16(2)23(25(35)33-15-26(27,28)29)34-19-8-18(10-30-11-19)22-13-32-24-21(22)9-20(12-31-24)36-14-17-6-4-3-5-7-17/h3-13,16,23,34H,14-15H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyBHJQCUYIEPQQMP-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.32
Rot. Bonds9

About 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89495384) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID89495384
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(Nc1cncc(-c2c[nH]c3ncc(OCc4ccccc4)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-16(2)23(25(35)33-15-26(27,28)29)34-19-8-18(10-30-11-19)22-13-32-24-21(22)9-20(12-31-24)36-14-17-6-4-3-5-7-17/h3-13,16,23,34H,14-15H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyBHJQCUYIEPQQMP-UHFFFAOYSA-N
XLogP5.32
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide 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 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 89495384) is 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(Nc1cncc(-c2c[nH]c3ncc(OCc4ccccc4)cc23)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is BHJQCUYIEPQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-16(2)23(25(35)33-15-26(27,28)29)34-19-8-18(10-30-11-19)22-13-32-24-21(22)9-20(12-31-24)36-14-17-6-4-3-5-7-17/h3-13,16,23,34H,14-15H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 497.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89495384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).