1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea

About 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea

1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea (PubChem CID 68792283) has the molecular formula C32H30ClFN4O and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea.

Molecular Properties

Compound Name	1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
PubChem CID	68792283
Molecular Formula	C32H30ClFN4O
Molecular Weight	541.07 g/mol
Exact Mass	540.21
IUPAC Name	1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
SMILES	C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2ccccc2Cl)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChI	InChI=1S/C32H30ClFN4O/c1-20-26-19-35-38(25-15-13-24(34)14-16-25)30(26)18-23-12-11-22(31(20)23)17-29(21-7-3-2-4-8-21)37-32(39)36-28-10-6-5-9-27(28)33/h2-10,13-16,19-20,22,29H,11-12,17-18H2,1H3,(H2,36,37,39)/t20-,22+,29?/m0/s1
InChIKey	UUCXDFIVTSOGLW-BXILFSKMSA-N
XLogP	7.98
TPSA	58.95 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea (CID 68792283) is 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2ccccc2Cl)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea?

The InChIKey is UUCXDFIVTSOGLW-BXILFSKMSA-N. The full InChI is InChI=1S/C32H30ClFN4O/c1-20-26-19-35-38(25-15-13-24(34)14-16-25)30(26)18-23-12-11-22(31(20)23)17-29(21-7-3-2-4-8-21)37-32(39)36-28-10-6-5-9-27(28)33/h2-10,13-16,19-20,22,29H,11-12,17-18H2,1H3,(H2,36,37,39)/t20-,22+,29?/m0/s1.

What are the key properties of 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea?

1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea has a molecular weight of 541.07 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea is sourced from PubChem (CID 68792283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).