3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C28H26F4N6O4 — CID 135205089

IUPAC3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)C(F)(F)F)c(F)c4)ccnc32)cc1
InChIInChI=1S/C28H26F4N6O4/c1-42-20-6-2-16(3-7-20)14-38-25-23(24(36-38)35-19-9-11-37(15-19)27(40)41)21(8-10-33-25)17-4-5-18(22(29)12-17)13-34-26(39)28(30,31)32/h2-8,10,12,19H,9,11,13-15H2,1H3,(H,34,39)(H,35,36)(H,40,41)
InChIKeyHAIOJUFBXCGLFQ-UHFFFAOYSA-N
MW586.55 g/mol
LogP4.64
Rot. Bonds8

About 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135205089) has the molecular formula C28H26F4N6O4 and a molecular weight of 586.55 g/mol. Its IUPAC name is 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID135205089
Molecular FormulaC28H26F4N6O4
Molecular Weight586.55 g/mol
Exact Mass586.20
IUPAC Name3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)C(F)(F)F)c(F)c4)ccnc32)cc1
InChIInChI=1S/C28H26F4N6O4/c1-42-20-6-2-16(3-7-20)14-38-25-23(24(36-38)35-19-9-11-37(15-19)27(40)41)21(8-10-33-25)17-4-5-18(22(29)12-17)13-34-26(39)28(30,31)32/h2-8,10,12,19H,9,11,13-15H2,1H3,(H,34,39)(H,35,36)(H,40,41)
InChIKeyHAIOJUFBXCGLFQ-UHFFFAOYSA-N
XLogP4.64
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135205089) is 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)C(F)(F)F)c(F)c4)ccnc32)cc1.
What is the InChIKey of 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is HAIOJUFBXCGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O4/c1-42-20-6-2-16(3-7-20)14-38-25-23(24(36-38)35-19-9-11-37(15-19)27(40)41)21(8-10-33-25)17-4-5-18(22(29)12-17)13-34-26(39)28(30,31)32/h2-8,10,12,19H,9,11,13-15H2,1H3,(H,34,39)(H,35,36)(H,40,41).
What are the key properties of 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 586.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135205089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).