N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide

C24H28FN9O3S — CID 45101369

IUPACN-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCc1cc(Nc2nc(C(NC(=O)CN3CCN(S(C)(=O)=O)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H28FN9O3S/c1-16-14-20(30-29-16)26-23-19-4-3-9-34(19)31-24(28-23)22(17-5-7-18(25)8-6-17)27-21(35)15-32-10-12-33(13-11-32)38(2,36)37/h3-9,14,22H,10-13,15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31)
InChIKeyJILBCBSSNMGOBV-UHFFFAOYSA-N
MW541.61 g/mol
LogP1.43
Rot. Bonds8

About N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide

N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (PubChem CID 45101369) has the molecular formula C24H28FN9O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
PubChem CID45101369
Molecular FormulaC24H28FN9O3S
Molecular Weight541.61 g/mol
Exact Mass541.20
IUPAC NameN-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCc1cc(Nc2nc(C(NC(=O)CN3CCN(S(C)(=O)=O)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H28FN9O3S/c1-16-14-20(30-29-16)26-23-19-4-3-9-34(19)31-24(28-23)22(17-5-7-18(25)8-6-17)27-21(35)15-32-10-12-33(13-11-32)38(2,36)37/h3-9,14,22H,10-13,15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31)
InChIKeyJILBCBSSNMGOBV-UHFFFAOYSA-N
XLogP1.43
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (CID 45101369) is N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is Cc1cc(Nc2nc(C(NC(=O)CN3CCN(S(C)(=O)=O)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is JILBCBSSNMGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O3S/c1-16-14-20(30-29-16)26-23-19-4-3-9-34(19)31-24(28-23)22(17-5-7-18(25)8-6-17)27-21(35)15-32-10-12-33(13-11-32)38(2,36)37/h3-9,14,22H,10-13,15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31).
What are the key properties of N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 541.61 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 45101369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).