1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea

C34H36FN5O — CID 90918329

About 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea

1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 90918329) has the molecular formula C34H36FN5O and a molecular weight of 549.69 g/mol. Its IUPAC name is 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea
• PubChem CID: 90918329
• Molecular Formula: C34H36FN5O
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.29
• IUPAC Name: 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea
• SMILES: CCN(Cc1ccncc1)C(=O)NC(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)c1ccccc1
• InChI: InChI=1S/C34H36FN5O/c1-3-39(23-24-15-17-36-18-16-24)33(41)38-31(25-7-5-4-6-8-25)19-27-9-10-28-20-32-26(21-34(27,28)2)22-37-40(32)30-13-11-29(35)12-14-30/h4-8,11-18,20,22,27,31H,3,9-10,19,21,23H2,1-2H3,(H,38,41)
• InChIKey: UXTWTHNOPRTHMN-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea?

The IUPAC name of 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea (CID 90918329) is 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea.

What is the SMILES notation for 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea?

The canonical SMILES for 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea is CCN(Cc1ccncc1)C(=O)NC(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)c1ccccc1.

What is the InChIKey of 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea?

The InChIKey is UXTWTHNOPRTHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O/c1-3-39(23-24-15-17-36-18-16-24)33(41)38-31(25-7-5-4-6-8-25)19-27-9-10-28-20-32-26(21-34(27,28)2)22-37-40(32)30-13-11-29(35)12-14-30/h4-8,11-18,20,22,27,31H,3,9-10,19,21,23H2,1-2H3,(H,38,41).

What are the key properties of 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea?

1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 549.69 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 90918329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).