methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate

C29H28F3N5O5 — CID 118357866

IUPACmethyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1c2c(nn1CC(=O)N[C@@H](CC1=CC(F)=CC(F)C1)c1ncccc1C1=CC(C(N)=O)C(F)C=C1)COC2
InChIInChI=1S/C29H28F3N5O5/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/h2-7,10-11,18,20,22-23H,8-9,12-14H2,1H3,(H2,33,39)(H,35,38)/t18?,20?,22?,23-/m0/s1
InChIKeyLANKWJWNLHUDDP-NRUDEOEASA-N
MW583.57 g/mol
LogP3.26
Rot. Bonds9

About methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate

methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate (PubChem CID 118357866) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate
PubChem CID118357866
Molecular FormulaC29H28F3N5O5
Molecular Weight583.57 g/mol
Exact Mass583.20
IUPAC Namemethyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1c2c(nn1CC(=O)N[C@@H](CC1=CC(F)=CC(F)C1)c1ncccc1C1=CC(C(N)=O)C(F)C=C1)COC2
InChIInChI=1S/C29H28F3N5O5/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/h2-7,10-11,18,20,22-23H,8-9,12-14H2,1H3,(H2,33,39)(H,35,38)/t18?,20?,22?,23-/m0/s1
InChIKeyLANKWJWNLHUDDP-NRUDEOEASA-N
XLogP3.26
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 162591412
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 163829347
3-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 162564238
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 71487553
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 118357887
N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-5-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 163835758
N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
CID 135215924
5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 144505816
5-[2-[(1S)-1-amino-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]-1,3-dihydroindol-2-one
CID 118357861
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 118357818
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 90162431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate (CID 118357866) is methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate is COC(=O)c1c2c(nn1CC(=O)N[C@@H](CC1=CC(F)=CC(F)C1)c1ncccc1C1=CC(C(N)=O)C(F)C=C1)COC2.
What is the InChIKey of methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?
The InChIKey is LANKWJWNLHUDDP-NRUDEOEASA-N. The full InChI is InChI=1S/C29H28F3N5O5/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/h2-7,10-11,18,20,22-23H,8-9,12-14H2,1H3,(H2,33,39)(H,35,38)/t18?,20?,22?,23-/m0/s1.
What are the key properties of methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate?
methyl 2-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate has a molecular weight of 583.57 g/mol, XLogP of 3.26, 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-fluorocyclohexa-1,5-dien-1-yl)-2-pyridinyl]-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 118357866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).