tert-butyl-[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

C27H32ClN9O3 — CID 67134181

IUPACtert-butyl-[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(c4ccc(Cl)cc4)N(C(=O)O)C(C)(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H32ClN9O3/c1-17-16-21(32-31-17)29-23-20-6-5-11-36(20)33-25(30-23)35-14-12-34(13-15-35)24(38)22(18-7-9-19(28)10-8-18)37(26(39)40)27(2,3)4/h5-11,16,22H,12-15H2,1-4H3,(H,39,40)(H2,29,30,31,32,33)
InChIKeyWLDHWXYBFWXSBD-UHFFFAOYSA-N
MW566.07 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl-[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

tert-butyl-[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 67134181) has the molecular formula C27H32ClN9O3 and a molecular weight of 566.07 g/mol. Its IUPAC name is tert-butyl-[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 Nametert-butyl-[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 CID67134181
Molecular FormulaC27H32ClN9O3
Molecular Weight566.07 g/mol
Exact Mass565.23
IUPAC Nametert-butyl-[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(c4ccc(Cl)cc4)N(C(=O)O)C(C)(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H32ClN9O3/c1-17-16-21(32-31-17)29-23-20-6-5-11-36(20)33-25(30-23)35-14-12-34(13-15-35)24(38)22(18-7-9-19(28)10-8-18)37(26(39)40)27(2,3)4/h5-11,16,22H,12-15H2,1-4H3,(H,39,40)(H2,29,30,31,32,33)
InChIKeyWLDHWXYBFWXSBD-UHFFFAOYSA-N
XLogP4.33
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.07
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[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 tert-butyl-[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 67134181) is tert-butyl-[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 tert-butyl-[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 tert-butyl-[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(c4ccc(Cl)cc4)N(C(=O)O)C(C)(C)C)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of tert-butyl-[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 WLDHWXYBFWXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O3/c1-17-16-21(32-31-17)29-23-20-6-5-11-36(20)33-25(30-23)35-14-12-34(13-15-35)24(38)22(18-7-9-19(28)10-8-18)37(26(39)40)27(2,3)4/h5-11,16,22H,12-15H2,1-4H3,(H,39,40)(H2,29,30,31,32,33).
What are the key properties of tert-butyl-[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?
tert-butyl-[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 566.07 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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 67134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).