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

C29H33FN4O — CID 24936313

IUPAC1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea
SMILESCC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H33FN4O/c1-28(2,3)33-27(35)31-19-29(4,5)26(20-9-7-6-8-10-20)21-11-16-25-22(17-21)18-32-34(25)24-14-12-23(30)13-15-24/h6-18,26H,19H2,1-5H3,(H2,31,33,35)/t26-/m0/s1
InChIKeySNVFHXONMCDHFX-SANMLTNESA-N
MW472.61 g/mol
LogP6.42
Rot. Bonds6

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

1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea (PubChem CID 24936313) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea
PubChem CID24936313
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC Name1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea
SMILESCC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H33FN4O/c1-28(2,3)33-27(35)31-19-29(4,5)26(20-9-7-6-8-10-20)21-11-16-25-22(17-21)18-32-34(25)24-14-12-23(30)13-15-24/h6-18,26H,19H2,1-5H3,(H2,31,33,35)/t26-/m0/s1
InChIKeySNVFHXONMCDHFX-SANMLTNESA-N
XLogP6.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
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-dimethyl-3-phenylpropyl]urea?
The IUPAC name of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea (CID 24936313) is 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea is CC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea?
The InChIKey is SNVFHXONMCDHFX-SANMLTNESA-N. The full InChI is InChI=1S/C29H33FN4O/c1-28(2,3)33-27(35)31-19-29(4,5)26(20-9-7-6-8-10-20)21-11-16-25-22(17-21)18-32-34(25)24-14-12-23(30)13-15-24/h6-18,26H,19H2,1-5H3,(H2,31,33,35)/t26-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea?
1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea has a molecular weight of 472.61 g/mol, XLogP of 6.42, 6 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-dimethyl-3-phenylpropyl]urea is sourced from PubChem (CID 24936313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).