methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C32H30F3N3O4 — CID 58882482

About methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 58882482) has the molecular formula C32H30F3N3O4 and a molecular weight of 577.60 g/mol. Its IUPAC name is methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 58882482
• Molecular Formula: C32H30F3N3O4
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.22
• IUPAC Name: methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1ccc(F)cc1
• InChI: InChI=1S/C32H30F3N3O4/c1-42-32(41)27(17-20-8-13-24(39)14-9-20)36-31(40)29-25-5-3-2-4-21(16-19-6-10-22(33)11-7-19)30(25)38(37-29)28-15-12-23(34)18-26(28)35/h6-15,18,21,27,39H,2-5,16-17H2,1H3,(H,36,40)/t21?,27-/m1/s1
• InChIKey: KCZFNNWZALSELB-IAIRZMIISA-N
• XLogP: 5.56
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 58882482) is methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1ccc(F)cc1.

What is the InChIKey of methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is KCZFNNWZALSELB-IAIRZMIISA-N. The full InChI is InChI=1S/C32H30F3N3O4/c1-42-32(41)27(17-20-8-13-24(39)14-9-20)36-31(40)29-25-5-3-2-4-21(16-19-6-10-22(33)11-7-19)30(25)38(37-29)28-15-12-23(34)18-26(28)35/h6-15,18,21,27,39H,2-5,16-17H2,1H3,(H,36,40)/t21?,27-/m1/s1.

What are the key properties of methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 577.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 58882482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).