1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea

C20H18ClFN4O2 — CID 154696864

IUPAC1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC21
InChIInChI=1S/C20H18ClFN4O2/c21-10-5-16(15-9-23-26-17(15)6-10)20(28)7-13-14(8-20)18(13)25-19(27)24-12-3-1-11(22)2-4-12/h1-6,9,13-14,18,28H,7-8H2,(H,23,26)(H2,24,25,27)
InChIKeyZVQPTUKLIAZZAT-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.77
Rot. Bonds3

About 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea

1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea (PubChem CID 154696864) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea
PubChem CID154696864
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC21
InChIInChI=1S/C20H18ClFN4O2/c21-10-5-16(15-9-23-26-17(15)6-10)20(28)7-13-14(8-20)18(13)25-19(27)24-12-3-1-11(22)2-4-12/h1-6,9,13-14,18,28H,7-8H2,(H,23,26)(H2,24,25,27)
InChIKeyZVQPTUKLIAZZAT-UHFFFAOYSA-N
XLogP3.77
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea (CID 154696864) is 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1C2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC21.
What is the InChIKey of 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZVQPTUKLIAZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-10-5-16(15-9-23-26-17(15)6-10)20(28)7-13-14(8-20)18(13)25-19(27)24-12-3-1-11(22)2-4-12/h1-6,9,13-14,18,28H,7-8H2,(H,23,26)(H2,24,25,27).
What are the key properties of 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea?
1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea has a molecular weight of 400.84 g/mol, XLogP of 3.77, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 154696864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).