2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C23H20F3N3O3 — CID 135363033

IUPAC2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3cncc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-14(2-4-16)10-29-6-5-15-8-27-9-17(19(15)29)20(32)28-22-11-21(12-22,13-22)7-18(30)31/h1-6,8-9H,7,10-13H2,(H,28,32)(H,30,31)
InChIKeyIUCDEMFVQZETRO-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.23
Rot. Bonds6

About 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 135363033) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID135363033
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3cncc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-14(2-4-16)10-29-6-5-15-8-27-9-17(19(15)29)20(32)28-22-11-21(12-22,13-22)7-18(30)31/h1-6,8-9H,7,10-13H2,(H,28,32)(H,30,31)
InChIKeyIUCDEMFVQZETRO-UHFFFAOYSA-N
XLogP4.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid 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 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 135363033) is 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(=O)c3cncc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is IUCDEMFVQZETRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-14(2-4-16)10-29-6-5-15-8-27-9-17(19(15)29)20(32)28-22-11-21(12-22,13-22)7-18(30)31/h1-6,8-9H,7,10-13H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 443.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 135363033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).