3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C32H28F3N7O5 — CID 118625669

IUPAC3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C32H28F3N7O5/c1-46-23-6-2-19(3-7-23)17-42-29-27(28(40-42)38-22-12-15-41(18-22)31(44)45)25(11-14-37-29)47-24-8-4-20(5-9-24)30(43)39-26-16-21(10-13-36-26)32(33,34)35/h2-11,13-14,16,22H,12,15,17-18H2,1H3,(H,38,40)(H,44,45)(H,36,39,43)
InChIKeyCCIJNJYEZBUQBK-UHFFFAOYSA-N
MW647.61 g/mol
LogP6.11
Rot. Bonds9

About 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118625669) has the molecular formula C32H28F3N7O5 and a molecular weight of 647.61 g/mol. Its IUPAC name is 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID118625669
Molecular FormulaC32H28F3N7O5
Molecular Weight647.61 g/mol
Exact Mass647.21
IUPAC Name3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C32H28F3N7O5/c1-46-23-6-2-19(3-7-23)17-42-29-27(28(40-42)38-22-12-15-41(18-22)31(44)45)25(11-14-37-29)47-24-8-4-20(5-9-24)30(43)39-26-16-21(10-13-36-26)32(33,34)35/h2-11,13-14,16,22H,12,15,17-18H2,1H3,(H,38,40)(H,44,45)(H,36,39,43)
InChIKeyCCIJNJYEZBUQBK-UHFFFAOYSA-N
XLogP6.11
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 118625669) is 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is CCIJNJYEZBUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O5/c1-46-23-6-2-19(3-7-23)17-42-29-27(28(40-42)38-22-12-15-41(18-22)31(44)45)25(11-14-37-29)47-24-8-4-20(5-9-24)30(43)39-26-16-21(10-13-36-26)32(33,34)35/h2-11,13-14,16,22H,12,15,17-18H2,1H3,(H,38,40)(H,44,45)(H,36,39,43).
What are the key properties of 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 647.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118625669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).