tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate

C33H40N10O4 — CID 163206541

IUPACtert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4cccc5c4cnn5C(=O)OC(C)(C)C)cnc23)C[C@@H]1CC#N
InChIInChI=1S/C33H40N10O4/c1-6-28(44)41-16-15-40(20-23(41)12-13-34)30-29-35-18-25(42(29)38-31(37-30)46-21-24-10-8-14-39(24)5)17-22-9-7-11-27-26(22)19-36-43(27)32(45)47-33(2,3)4/h6-7,9,11,18-19,23-24H,1,8,10,12,14-17,20-21H2,2-5H3/t23-,24-/m0/s1
InChIKeyDYJVBZBBSPAPNN-ZEQRLZLVSA-N
MW640.75 g/mol
LogP3.44
Rot. Bonds8

About tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate

tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate (PubChem CID 163206541) has the molecular formula C33H40N10O4 and a molecular weight of 640.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate
PubChem CID163206541
Molecular FormulaC33H40N10O4
Molecular Weight640.75 g/mol
Exact Mass640.32
IUPAC Nametert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4cccc5c4cnn5C(=O)OC(C)(C)C)cnc23)C[C@@H]1CC#N
InChIInChI=1S/C33H40N10O4/c1-6-28(44)41-16-15-40(20-23(41)12-13-34)30-29-35-18-25(42(29)38-31(37-30)46-21-24-10-8-14-39(24)5)17-22-9-7-11-27-26(22)19-36-43(27)32(45)47-33(2,3)4/h6-7,9,11,18-19,23-24H,1,8,10,12,14-17,20-21H2,2-5H3/t23-,24-/m0/s1
InChIKeyDYJVBZBBSPAPNN-ZEQRLZLVSA-N
XLogP3.44
TPSA147.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168132
2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168397
2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163206559
(2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid
CID 170168400
benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
CID 163206548
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
CID 163206546
2-[(2S)-4-[8-fluoro-7-(2-fluorophenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175819142
benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
CID 169287812
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
CID 163206599
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270250
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175291243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate (CID 163206541) is tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4cccc5c4cnn5C(=O)OC(C)(C)C)cnc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate?
The InChIKey is DYJVBZBBSPAPNN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H40N10O4/c1-6-28(44)41-16-15-40(20-23(41)12-13-34)30-29-35-18-25(42(29)38-31(37-30)46-21-24-10-8-14-39(24)5)17-22-9-7-11-27-26(22)19-36-43(27)32(45)47-33(2,3)4/h6-7,9,11,18-19,23-24H,1,8,10,12,14-17,20-21H2,2-5H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate?
tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate has a molecular weight of 640.75 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]indazole-1-carboxylate is sourced from PubChem (CID 163206541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).