(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C33H35FN8O5 — CID 135205178

IUPAC(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C33H35FN8O5/c1-33(2,3)31-38-28(40-47-31)30(43)36-16-21-8-7-20(15-25(21)34)24-11-13-35-29-26(24)27(37-22-12-14-41(18-22)32(44)45)39-42(29)17-19-5-9-23(46-4)10-6-19/h5-11,13,15,22H,12,14,16-18H2,1-4H3,(H,36,43)(H,37,39)(H,44,45)/t22-/m0/s1
InChIKeyLMGHHYIWKQUTCJ-QFIPXVFZSA-N
MW642.69 g/mol
LogP5.07
Rot. Bonds9

About (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135205178) has the molecular formula C33H35FN8O5 and a molecular weight of 642.69 g/mol. Its IUPAC name is (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID135205178
Molecular FormulaC33H35FN8O5
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC Name(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C33H35FN8O5/c1-33(2,3)31-38-28(40-47-31)30(43)36-16-21-8-7-20(15-25(21)34)24-11-13-35-29-26(24)27(37-22-12-14-41(18-22)32(44)45)39-42(29)17-19-5-9-23(46-4)10-6-19/h5-11,13,15,22H,12,14,16-18H2,1-4H3,(H,36,43)(H,37,39)(H,44,45)/t22-/m0/s1
InChIKeyLMGHHYIWKQUTCJ-QFIPXVFZSA-N
XLogP5.07
TPSA160.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-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 (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135205178) is (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)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 (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)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)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is LMGHHYIWKQUTCJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35FN8O5/c1-33(2,3)31-38-28(40-47-31)30(43)36-16-21-8-7-20(15-25(21)34)24-11-13-35-29-26(24)27(37-22-12-14-41(18-22)32(44)45)39-42(29)17-19-5-9-23(46-4)10-6-19/h5-11,13,15,22H,12,14,16-18H2,1-4H3,(H,36,43)(H,37,39)(H,44,45)/t22-/m0/s1.
What are the key properties of (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)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 642.69 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)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 135205178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).