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

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

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 68790235) has the molecular formula C32H38FN5O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name	1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID	68790235
Molecular Formula	C32H38FN5O2
Molecular Weight	543.69 g/mol
Exact Mass	543.30
IUPAC Name	1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea
SMILES	C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)NCCN2CCOCC2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChI	InChI=1S/C32H38FN5O2/c1-22-28-21-35-38(27-11-9-26(33)10-12-27)30(28)20-25-8-7-24(31(22)25)19-29(23-5-3-2-4-6-23)36-32(39)34-13-14-37-15-17-40-18-16-37/h2-6,9-12,21-22,24,29H,7-8,13-20H2,1H3,(H2,34,36,39)/t22-,24+,29?/m0/s1
InChIKey	WTSKFUBUMIVBCB-RGGCUGLNSA-N
XLogP	5.14
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea (CID 68790235) is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)NCCN2CCOCC2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is WTSKFUBUMIVBCB-RGGCUGLNSA-N. The full InChI is InChI=1S/C32H38FN5O2/c1-22-28-21-35-38(27-11-9-26(33)10-12-27)30(28)20-25-8-7-24(31(22)25)19-29(23-5-3-2-4-6-23)36-32(39)34-13-14-37-15-17-40-18-16-37/h2-6,9-12,21-22,24,29H,7-8,13-20H2,1H3,(H2,34,36,39)/t22-,24+,29?/m0/s1.

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

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 543.69 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 68790235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).