[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid

C34H33FN8O5 — CID 135204377

IUPAC[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CC[C@@H](NC(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H33FN8O5/c1-34(2,19-36)28-15-27(41-48-28)32(44)38-16-22-7-6-21(14-26(22)35)25-10-12-37-30-29(25)31(42-13-11-23(18-42)39-33(45)46)40-43(30)17-20-4-8-24(47-3)9-5-20/h4-10,12,14-15,23,39H,11,13,16-18H2,1-3H3,(H,38,44)(H,45,46)/t23-/m1/s1
InChIKeyMFZPQRYGPZDUBW-HSZRJFAPSA-N
MW652.69 g/mol
LogP4.86
Rot. Bonds10

About [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 135204377) has the molecular formula C34H33FN8O5 and a molecular weight of 652.69 g/mol. Its IUPAC name is [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID135204377
Molecular FormulaC34H33FN8O5
Molecular Weight652.69 g/mol
Exact Mass652.26
IUPAC Name[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CC[C@@H](NC(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H33FN8O5/c1-34(2,19-36)28-15-27(41-48-28)32(44)38-16-22-7-6-21(14-26(22)35)25-10-12-37-30-29(25)31(42-13-11-23(18-42)39-33(45)46)40-43(30)17-20-4-8-24(47-3)9-5-20/h4-10,12,14-15,23,39H,11,13,16-18H2,1-3H3,(H,38,44)(H,45,46)/t23-/m1/s1
InChIKeyMFZPQRYGPZDUBW-HSZRJFAPSA-N
XLogP4.86
TPSA171.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.69
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid (CID 135204377) is [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid is COc1ccc(Cn2nc(N3CC[C@@H](NC(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1.
What is the InChIKey of [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is MFZPQRYGPZDUBW-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H33FN8O5/c1-34(2,19-36)28-15-27(41-48-28)32(44)38-16-22-7-6-21(14-26(22)35)25-10-12-37-30-29(25)31(42-13-11-23(18-42)39-33(45)46)40-43(30)17-20-4-8-24(47-3)9-5-20/h4-10,12,14-15,23,39H,11,13,16-18H2,1-3H3,(H,38,44)(H,45,46)/t23-/m1/s1.
What are the key properties of [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 652.69 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 135204377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).