3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea

C33H34FN5O2 — CID 68789958

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

3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea (PubChem CID 68789958) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea.

Molecular Properties

• Compound Name: 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea
• PubChem CID: 68789958
• Molecular Formula: C33H34FN5O2
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.27
• IUPAC Name: 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea
• SMILES: COc1cccc(N(C)C(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)n1
• InChI: InChI=1S/C33H34FN5O2/c1-21-27-20-35-39(26-16-14-25(34)15-17-26)29(27)19-24-13-12-23(32(21)24)18-28(22-8-5-4-6-9-22)36-33(40)38(2)30-10-7-11-31(37-30)41-3/h4-11,14-17,19-21,23,28,35H,12-13,18H2,1-3H3,(H,36,40)/t21-,23+,28?/m0/s1
• InChIKey: KRKWVKLNBCOVIV-QKPDTWMRSA-N
• XLogP: 6.66
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea (CID 68789958) is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea.

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

The canonical SMILES for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea is COc1cccc(N(C)C(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)n1.

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

The InChIKey is KRKWVKLNBCOVIV-QKPDTWMRSA-N. The full InChI is InChI=1S/C33H34FN5O2/c1-21-27-20-35-39(26-16-14-25(34)15-17-26)29(27)19-24-13-12-23(32(21)24)18-28(22-8-5-4-6-9-22)36-33(40)38(2)30-10-7-11-31(37-30)41-3/h4-11,14-17,19-21,23,28,35H,12-13,18H2,1-3H3,(H,36,40)/t21-,23+,28?/m0/s1.

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

3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea has a molecular weight of 551.67 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(6-methoxy-2-pyridinyl)-1-methylurea is sourced from PubChem (CID 68789958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).