(3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C37H39FN6O4 — CID 135204709

About (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135204709) has the molecular formula C37H39FN6O4 and a molecular weight of 650.76 g/mol. Its IUPAC name is (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 135204709
• Molecular Formula: C37H39FN6O4
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.30
• IUPAC Name: (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C37H39FN6O4/c1-37(2,3)27-11-9-24(10-12-27)35(45)40-20-26-8-7-25(19-31(26)38)30-15-17-39-34-32(30)33(41-28-16-18-43(22-28)36(46)47)42-44(34)21-23-5-13-29(48-4)14-6-23/h5-15,17,19,28H,16,18,20-22H2,1-4H3,(H,40,45)(H,41,42)(H,46,47)/t28-/m1/s1
• InChIKey: RNLNKNFFCANTRV-MUUNZHRXSA-N
• XLogP: 6.69
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135204709) is (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1.

What is the InChIKey of (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is RNLNKNFFCANTRV-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H39FN6O4/c1-37(2,3)27-11-9-24(10-12-27)35(45)40-20-26-8-7-25(19-31(26)38)30-15-17-39-34-32(30)33(41-28-16-18-43(22-28)36(46)47)42-44(34)21-23-5-13-29(48-4)14-6-23/h5-15,17,19,28H,16,18,20-22H2,1-4H3,(H,40,45)(H,41,42)(H,46,47)/t28-/m1/s1.

What are the key properties of (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

(3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 650.76 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135204709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).