methyl 2-[2-[[(1S)-1-[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 71204483

About methyl 2-[2-[[(1S)-1-[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-[[(1S)-1-[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 71204483) has the molecular formula C29H24F3N5O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is methyl 2-[2-[[(1S)-1-[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-[[(1S)-1-[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: 71204483
• Molecular Formula: C29H24F3N5O5
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl 2-[2-[[(1S)-1-[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[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)COC2
• InChI: InChI=1S/C29H24F3N5O5/c1-41-29(40)27-21-13-42-14-24(21)36-37(27)12-25(38)35-23(9-15-7-17(30)11-18(31)8-15)26-19(3-2-6-34-26)16-4-5-22(32)20(10-16)28(33)39/h2-8,10-11,23H,9,12-14H2,1H3,(H2,33,39)(H,35,38)/t23-/m0/s1
• InChIKey: OIPOLLRVSZDRGD-QHCPKHFHSA-N
• XLogP: 3.38
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• 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	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1S)-1-[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-[[(1S)-1-[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 71204483) is methyl 2-[2-[[(1S)-1-[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-[[(1S)-1-[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-[[(1S)-1-[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[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)COC2.

What is the InChIKey of methyl 2-[2-[[(1S)-1-[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 OIPOLLRVSZDRGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F3N5O5/c1-41-29(40)27-21-13-42-14-24(21)36-37(27)12-25(38)35-23(9-15-7-17(30)11-18(31)8-15)26-19(3-2-6-34-26)16-4-5-22(32)20(10-16)28(33)39/h2-8,10-11,23H,9,12-14H2,1H3,(H2,33,39)(H,35,38)/t23-/m0/s1.

What are the key properties of methyl 2-[2-[[(1S)-1-[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-[[(1S)-1-[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 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(1S)-1-[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 71204483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).