1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea

C28H35FN4O — CID 87544376

IUPAC1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
SMILESC#CC(C)(C)NC(=O)NCC(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H35FN4O/c1-8-28(6,7)32-26(34)30-18-27(4,5)24(15-19(2)3)20-9-14-25-21(16-20)17-31-33(25)23-12-10-22(29)11-13-23/h1,9-14,16-17,19,24H,15,18H2,2-7H3,(H2,30,32,34)
InChIKeyRPDHIESJCPWMIV-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.03
Rot. Bonds8

About 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea (PubChem CID 87544376) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea.

Molecular Properties

Compound Name1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
PubChem CID87544376
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
SMILESC#CC(C)(C)NC(=O)NCC(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H35FN4O/c1-8-28(6,7)32-26(34)30-18-27(4,5)24(15-19(2)3)20-9-14-25-21(16-20)17-31-33(25)23-12-10-22(29)11-13-23/h1,9-14,16-17,19,24H,15,18H2,2-7H3,(H2,30,32,34)
InChIKeyRPDHIESJCPWMIV-UHFFFAOYSA-N
XLogP6.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea?
The IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea (CID 87544376) is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea.
What is the SMILES notation for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea?
The canonical SMILES for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea is C#CC(C)(C)NC(=O)NCC(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea?
The InChIKey is RPDHIESJCPWMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-8-28(6,7)32-26(34)30-18-27(4,5)24(15-19(2)3)20-9-14-25-21(16-20)17-31-33(25)23-12-10-22(29)11-13-23/h1,9-14,16-17,19,24H,15,18H2,2-7H3,(H2,30,32,34).
What are the key properties of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea?
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea has a molecular weight of 462.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea is sourced from PubChem (CID 87544376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).