tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate

C31H31N7O2 — CID 153493455

IUPACtert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3nn(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)cc23)cc1
InChIInChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-13-12-20(16-37)17-38-19-25-27(35-38)15-33-29(28(25)21-6-9-24(32-4)10-7-21)22-8-11-26-23(14-22)18-36(5)34-26/h6-11,14-15,18-20H,12-13,16-17H2,1-3,5H3/t20-/m1/s1
InChIKeyBMNXEXJQMARWCN-HXUWFJFHSA-N
MW533.64 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 153493455) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID153493455
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Nametert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3nn(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)cc23)cc1
InChIInChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-13-12-20(16-37)17-38-19-25-27(35-38)15-33-29(28(25)21-6-9-24(32-4)10-7-21)22-8-11-26-23(14-22)18-36(5)34-26/h6-11,14-15,18-20H,12-13,16-17H2,1-3,5H3/t20-/m1/s1
InChIKeyBMNXEXJQMARWCN-HXUWFJFHSA-N
XLogP6.46
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11049209
CID 137448679
CID 137448679
3-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-tetrazol-5-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-oxazolidin-2-one
CID 10917953
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-[1,2,3]triazol-4-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9826761
1-(2-{4-[5-(2-Ethyl-2H-[1,2,3]triazol-4-yl)-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9827354
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11016395
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11812916
4-(1-methyl-1H-indol-5-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205321
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US11168082, Cpd. No. 23
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 153493455) is tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3nn(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)cc23)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BMNXEXJQMARWCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-13-12-20(16-37)17-38-19-25-27(35-38)15-33-29(28(25)21-6-9-24(32-4)10-7-21)22-8-11-26-23(14-22)18-36(5)34-26/h6-11,14-15,18-20H,12-13,16-17H2,1-3,5H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153493455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).