tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

C32H33N7O3 — CID 176965675

IUPACtert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCc1cc2c(C#N)cccc2n1C1=NN2C(=CCC2NC(=O)C2CC2)C(N(Cc2ccccc2)C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C32H33N7O3/c1-20-17-24-23(18-33)11-8-12-25(24)38(20)30-35-28(26-15-16-27(39(26)36-30)34-29(40)22-13-14-22)37(31(41)42-32(2,3)4)19-21-9-6-5-7-10-21/h5-12,15,17,22,27H,13-14,16,19H2,1-4H3,(H,34,40)
InChIKeyJIBCWSNOYFSVEM-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (PubChem CID 176965675) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
PubChem CID176965675
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Nametert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCc1cc2c(C#N)cccc2n1C1=NN2C(=CCC2NC(=O)C2CC2)C(N(Cc2ccccc2)C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C32H33N7O3/c1-20-17-24-23(18-33)11-8-12-25(24)38(20)30-35-28(26-15-16-27(39(26)36-30)34-29(40)22-13-14-22)37(31(41)42-32(2,3)4)19-21-9-6-5-7-10-21/h5-12,15,17,22,27H,13-14,16,19H2,1-4H3,(H,34,40)
InChIKeyJIBCWSNOYFSVEM-UHFFFAOYSA-N
XLogP5.23
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (CID 176965675) is tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is Cc1cc2c(C#N)cccc2n1C1=NN2C(=CCC2NC(=O)C2CC2)C(N(Cc2ccccc2)C(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The InChIKey is JIBCWSNOYFSVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-20-17-24-23(18-33)11-8-12-25(24)38(20)30-35-28(26-15-16-27(39(26)36-30)34-29(40)22-13-14-22)37(31(41)42-32(2,3)4)19-21-9-6-5-7-10-21/h5-12,15,17,22,27H,13-14,16,19H2,1-4H3,(H,34,40).
What are the key properties of tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate has a molecular weight of 563.66 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-(4-cyano-2-methylindol-1-yl)-7-(cyclopropanecarbonylamino)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is sourced from PubChem (CID 176965675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).