methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate

C29H24F3N5O5 — CID 71187103

IUPACmethyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1COC2
InChIInChI=1S/C29H24F3N5O5/c1-41-29(40)27-21-13-42-14-24(21)37(36-27)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)
InChIKeyVEESUCQCLSUKQB-UHFFFAOYSA-N
MW579.54 g/mol
LogP3.38
Rot. Bonds9

About methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate

methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate (PubChem CID 71187103) has the molecular formula C29H24F3N5O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate
PubChem CID71187103
Molecular FormulaC29H24F3N5O5
Molecular Weight579.54 g/mol
Exact Mass579.17
IUPAC Namemethyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1COC2
InChIInChI=1S/C29H24F3N5O5/c1-41-29(40)27-21-13-42-14-24(21)37(36-27)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)
InChIKeyVEESUCQCLSUKQB-UHFFFAOYSA-N
XLogP3.38
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate (CID 71187103) is methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate is COC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1COC2.
What is the InChIKey of methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate?
The InChIKey is VEESUCQCLSUKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O5/c1-41-29(40)27-21-13-42-14-24(21)37(36-27)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).
What are the key properties of methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate?
methyl 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]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 1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 71187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).