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

C33H39N7O2 — CID 142474882

IUPACtert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile
SMILESCC.CC(C)(C)OC(=O)N1CCCC1.Cn1cc2cc(-c3ncc4c(cnn4C)c3-c3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C22H16N6.C9H17NO2.C2H6/c1-27-13-17-9-16(7-8-19(17)26-27)22-21(15-5-3-14(10-23)4-6-15)18-11-25-28(2)20(18)12-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-9,11-13H,1-2H3;4-7H2,1-3H3;1-2H3
InChIKeyMWGJZGOHFZJDLX-UHFFFAOYSA-N
MW565.72 g/mol
LogP7.10
Rot. Bonds2

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

tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile (PubChem CID 142474882) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile
PubChem CID142474882
Molecular FormulaC33H39N7O2
Molecular Weight565.72 g/mol
Exact Mass565.32
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile
SMILESCC.CC(C)(C)OC(=O)N1CCCC1.Cn1cc2cc(-c3ncc4c(cnn4C)c3-c3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C22H16N6.C9H17NO2.C2H6/c1-27-13-17-9-16(7-8-19(17)26-27)22-21(15-5-3-14(10-23)4-6-15)18-11-25-28(2)20(18)12-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-9,11-13H,1-2H3;4-7H2,1-3H3;1-2H3
InChIKeyMWGJZGOHFZJDLX-UHFFFAOYSA-N
XLogP7.10
TPSA101.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US11168082, Cpd. No. 23
CID 135381971
US11168082, Cpd. No. 67
CID 142474822
US11168082, Cpd. No. 72
CID 142474943
US11168082, Cpd. No. 73
CID 142474949
US11168082, Cpd. No. 74
CID 142474960
tert-butyl 4-(4-(1-(benzo[c][1,2,5]oxadiazol-4-ylmethyl)-1H-pyrrolo[3,2-b]pyridin-6-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45269056
2-Methyl-2-[4-[3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 73977461
2-[4-[8-(1,3-Dimethylpyrazol-4-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 162677414
US11168082, Cpd. No. 57
CID 135382279
US11168082, Cpd. No. 26
CID 142474825
US11168082, Cpd. No. 19
CID 142474839
US11168082, Cpd. No. 62
CID 142474848

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile (CID 142474882) is tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile is CC.CC(C)(C)OC(=O)N1CCCC1.Cn1cc2cc(-c3ncc4c(cnn4C)c3-c3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile?
The InChIKey is MWGJZGOHFZJDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6.C9H17NO2.C2H6/c1-27-13-17-9-16(7-8-19(17)26-27)22-21(15-5-3-14(10-23)4-6-15)18-11-25-28(2)20(18)12-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-9,11-13H,1-2H3;4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile?
tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile has a molecular weight of 565.72 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).