ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

C33H30F3N5O4 — CID 71185025

IUPACethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-28-19-5-6-20(13-19)31(28)41(40-30)16-27(42)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)43/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t19?,20?,26-/m0/s1
InChIKeyZIYFEQOVWOHGHJ-SALGDXJJSA-N
MW617.63 g/mol
LogP5.10
Rot. Bonds10

About ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 71185025) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID71185025
Molecular FormulaC33H30F3N5O4
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Nameethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-28-19-5-6-20(13-19)31(28)41(40-30)16-27(42)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)43/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t19?,20?,26-/m0/s1
InChIKeyZIYFEQOVWOHGHJ-SALGDXJJSA-N
XLogP5.10
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate
CID 123576726
5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719853
5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159427527
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467
7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 71204356
5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118352896
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351001
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R,6R)-6-hydroxy-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 144505580
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
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-9-(methyliminomethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 167303701
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123175045
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 71185025) is ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1.
What is the InChIKey of ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is ZIYFEQOVWOHGHJ-SALGDXJJSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-28-19-5-6-20(13-19)31(28)41(40-30)16-27(42)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)43/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t19?,20?,26-/m0/s1.
What are the key properties of ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 617.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 71185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).