1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid

C32H36F3N7O4 — CID 25184144

IUPAC1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(NC(=O)NCCc3c[nH]c4ccccc34)nn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N7O2.C2HF3O2/c1-20(2)27-19-37(15-14-31-27)29(38)26-17-23(16-21-8-4-3-5-9-21)28(36-35-26)34-30(39)32-13-12-22-18-33-25-11-7-6-10-24(22)25;3-2(4,5)1(6)7/h3-11,17-18,20,27,31,33H,12-16,19H2,1-2H3,(H2,32,34,36,39);(H,6,7)/t27-;/m1./s1
InChIKeyZXQSRVBZNCFBSH-HZPIKELBSA-N
MW639.68 g/mol
LogP4.62
Rot. Bonds8

About 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid

1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 25184144) has the molecular formula C32H36F3N7O4 and a molecular weight of 639.68 g/mol. Its IUPAC name is 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid
PubChem CID25184144
Molecular FormulaC32H36F3N7O4
Molecular Weight639.68 g/mol
Exact Mass639.28
IUPAC Name1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(NC(=O)NCCc3c[nH]c4ccccc34)nn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N7O2.C2HF3O2/c1-20(2)27-19-37(15-14-31-27)29(38)26-17-23(16-21-8-4-3-5-9-21)28(36-35-26)34-30(39)32-13-12-22-18-33-25-11-7-6-10-24(22)25;3-2(4,5)1(6)7/h3-11,17-18,20,27,31,33H,12-16,19H2,1-2H3,(H2,32,34,36,39);(H,6,7)/t27-;/m1./s1
InChIKeyZXQSRVBZNCFBSH-HZPIKELBSA-N
XLogP4.62
TPSA152.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 143760483
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871937
2-(4-hydroxypiperidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110884235
1-[2-(1H-indol-3-yl)ethyl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697472
1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 143760424
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 56663377
1-(3,5-difluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20757249
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid (CID 25184144) is 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid is CC(C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(NC(=O)NCCc3c[nH]c4ccccc34)nn2)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is ZXQSRVBZNCFBSH-HZPIKELBSA-N. The full InChI is InChI=1S/C30H35N7O2.C2HF3O2/c1-20(2)27-19-37(15-14-31-27)29(38)26-17-23(16-21-8-4-3-5-9-21)28(36-35-26)34-30(39)32-13-12-22-18-33-25-11-7-6-10-24(22)25;3-2(4,5)1(6)7/h3-11,17-18,20,27,31,33H,12-16,19H2,1-2H3,(H2,32,34,36,39);(H,6,7)/t27-;/m1./s1.
What are the key properties of 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid?
1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 639.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-6-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]pyridazin-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25184144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).