1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C26H31FN6O — CID 118128538

About 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 118128538) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• PubChem CID: 118128538
• Molecular Formula: C26H31FN6O
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.25
• IUPAC Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• SMILES: CNCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C26H31FN6O/c1-28-14-15-32-16-22(18-10-12-19(27)13-11-18)24(17-32)29-26(34)30-25-21-8-5-9-23(21)31-33(25)20-6-3-2-4-7-20/h2-4,6-7,10-13,22,24,28H,5,8-9,14-17H2,1H3,(H2,29,30,34)/t22-,24+/m0/s1
• InChIKey: MUZOJJSVPJDELE-LADGPHEKSA-N
• XLogP: 3.31
• TPSA: 74.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 118128538) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is CNCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The InChIKey is MUZOJJSVPJDELE-LADGPHEKSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-28-14-15-32-16-22(18-10-12-19(27)13-11-18)24(17-32)29-26(34)30-25-21-8-5-9-23(21)31-33(25)20-6-3-2-4-7-20/h2-4,6-7,10-13,22,24,28H,5,8-9,14-17H2,1H3,(H2,29,30,34)/t22-,24+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 462.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 118128538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).