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

C27H35FN4O — CID 24936969

IUPAC1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
SMILESCC(C)(C)NC(=O)NCC(C)(C)C(CC1CC1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H35FN4O/c1-26(2,3)31-25(33)29-17-27(4,5)23(14-18-6-7-18)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,6-7,14,17H2,1-5H3,(H2,29,31,33)
InChIKeyASYDFAOOTCQNEB-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.17
Rot. Bonds7

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

1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea (PubChem CID 24936969) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
PubChem CID24936969
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
SMILESCC(C)(C)NC(=O)NCC(C)(C)C(CC1CC1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H35FN4O/c1-26(2,3)31-25(33)29-17-27(4,5)23(14-18-6-7-18)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,6-7,14,17H2,1-5H3,(H2,29,31,33)
InChIKeyASYDFAOOTCQNEB-UHFFFAOYSA-N
XLogP6.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.17
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-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea (CID 24936969) is 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea is CC(C)(C)NC(=O)NCC(C)(C)C(CC1CC1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea?
The InChIKey is ASYDFAOOTCQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-26(2,3)31-25(33)29-17-27(4,5)23(14-18-6-7-18)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,6-7,14,17H2,1-5H3,(H2,29,31,33).
What are the key properties of 1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea?
1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea has a molecular weight of 450.60 g/mol, XLogP of 6.17, 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-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea is sourced from PubChem (CID 24936969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).