1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea

C27H37FN4O — CID 73350835

IUPAC1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33)/t23-/m0/s1
InChIKeyUSDRMZNMCWLDGV-QHCPKHFHSA-N
MW452.62 g/mol
LogP6.42
Rot. Bonds7

About 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea

1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea (PubChem CID 73350835) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
PubChem CID73350835
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33)/t23-/m0/s1
InChIKeyUSDRMZNMCWLDGV-QHCPKHFHSA-N
XLogP6.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The IUPAC name of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea (CID 73350835) is 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea is CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The InChIKey is USDRMZNMCWLDGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33)/t23-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea has a molecular weight of 452.62 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea is sourced from PubChem (CID 73350835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).