1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide

C23H25N9O2S — CID 67293923

IUPAC1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCCC4C(N)=O)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25N9O2S/c1-14-12-19(29-28-14)26-22-18-5-3-11-32(18)30-23(27-22)35-16-8-6-15(7-9-16)25-20(33)13-31-10-2-4-17(31)21(24)34/h3,5-9,11-12,17H,2,4,10,13H2,1H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30)
InChIKeyQSQDTUGWUCWANB-UHFFFAOYSA-N
MW491.58 g/mol
LogP2.54
Rot. Bonds8

About 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 67293923) has the molecular formula C23H25N9O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID67293923
Molecular FormulaC23H25N9O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCCC4C(N)=O)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25N9O2S/c1-14-12-19(29-28-14)26-22-18-5-3-11-32(18)30-23(27-22)35-16-8-6-15(7-9-16)25-20(33)13-31-10-2-4-17(31)21(24)34/h3,5-9,11-12,17H,2,4,10,13H2,1H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30)
InChIKeyQSQDTUGWUCWANB-UHFFFAOYSA-N
XLogP2.54
TPSA146.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 67293923) is 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCCC4C(N)=O)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is QSQDTUGWUCWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2S/c1-14-12-19(29-28-14)26-22-18-5-3-11-32(18)30-23(27-22)35-16-8-6-15(7-9-16)25-20(33)13-31-10-2-4-17(31)21(24)34/h3,5-9,11-12,17H,2,4,10,13H2,1H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30).
What are the key properties of 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67293923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).