[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

C23H24ClN9O3 — CID 68635054

IUPAC[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(NC(=O)O)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H24ClN9O3/c1-14-13-18(29-28-14)25-20-17-3-2-8-33(17)30-22(27-20)32-11-9-31(10-12-32)21(34)19(26-23(35)36)15-4-6-16(24)7-5-15/h2-8,13,19,26H,9-12H2,1H3,(H,35,36)(H2,25,27,28,29,30)
InChIKeyYNSORBDGVTWFDM-UHFFFAOYSA-N
MW509.96 g/mol
LogP2.82
Rot. Bonds6

About [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 68635054) has the molecular formula C23H24ClN9O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID68635054
Molecular FormulaC23H24ClN9O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(NC(=O)O)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H24ClN9O3/c1-14-13-18(29-28-14)25-20-17-3-2-8-33(17)30-22(27-20)32-11-9-31(10-12-32)21(34)19(26-23(35)36)15-4-6-16(24)7-5-15/h2-8,13,19,26H,9-12H2,1H3,(H,35,36)(H2,25,27,28,29,30)
InChIKeyYNSORBDGVTWFDM-UHFFFAOYSA-N
XLogP2.82
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 68635054) is [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is Cc1cc(Nc2nc(N3CCN(C(=O)C(NC(=O)O)c4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is YNSORBDGVTWFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN9O3/c1-14-13-18(29-28-14)25-20-17-3-2-8-33(17)30-22(27-20)32-11-9-31(10-12-32)21(34)19(26-23(35)36)15-4-6-16(24)7-5-15/h2-8,13,19,26H,9-12H2,1H3,(H,35,36)(H2,25,27,28,29,30).
What are the key properties of [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 509.96 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68635054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).