methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate

C29H24F3N5O5 — CID 71185137

About methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate

methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate (PubChem CID 71185137) has the molecular formula C29H24F3N5O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 71185137
• Molecular Formula: C29H24F3N5O5
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)c1c2c(nn1CC(=O)N(CCc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)COC2
• InChI: InChI=1S/C29H24F3N5O5/c1-41-29(40)26-22-14-42-15-24(22)35-37(26)13-25(38)36(8-6-16-9-18(30)12-19(31)10-16)28-20(3-2-7-34-28)17-4-5-23(32)21(11-17)27(33)39/h2-5,7,9-12H,6,8,13-15H2,1H3,(H2,33,39)
• InChIKey: FQZQASRVXVJGMO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate (CID 71185137) is methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate is COC(=O)c1c2c(nn1CC(=O)N(CCc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)COC2.

What is the InChIKey of methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?

The InChIKey is FQZQASRVXVJGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O5/c1-41-29(40)26-22-14-42-15-24(22)35-37(26)13-25(38)36(8-6-16-9-18(30)12-19(31)10-16)28-20(3-2-7-34-28)17-4-5-23(32)21(11-17)27(33)39/h2-5,7,9-12H,6,8,13-15H2,1H3,(H2,33,39).

What are the key properties of methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?

methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate has a molecular weight of 579.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-[2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 71185137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).