ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

C33H30F3N5O4 — CID 71185260

IUPACethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]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)c2c1CC1CC2C1
InChIInChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-25-12-17-8-20(9-17)31(25)41(40-30)16-28(42)39-27(13-18-10-21(34)15-22(35)11-18)29-23(4-3-7-38-29)19-5-6-26(36)24(14-19)32(37)43/h3-7,10-11,14-15,17,20,27H,2,8-9,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,20?,27-/m0/s1
InChIKeyHVUBPBXJHKYJMG-GJYYTEAASA-N
MW617.63 g/mol
LogP4.79
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[6.1.1.02,6]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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 71185260) 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[6.1.1.02,6]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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID71185260
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[6.1.1.02,6]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)c2c1CC1CC2C1
InChIInChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-25-12-17-8-20(9-17)31(25)41(40-30)16-28(42)39-27(13-18-10-21(34)15-22(35)11-18)29-23(4-3-7-38-29)19-5-6-26(36)24(14-19)32(37)43/h3-7,10-11,14-15,17,20,27H,2,8-9,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,20?,27-/m0/s1
InChIKeyHVUBPBXJHKYJMG-GJYYTEAASA-N
XLogP4.79
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.79
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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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

Launch Full Analysis

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[6.1.1.02,6]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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 71185260) is ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]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[6.1.1.02,6]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[6.1.1.02,6]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)c2c1CC1CC2C1.
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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is HVUBPBXJHKYJMG-GJYYTEAASA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-2-45-33(44)30-25-12-17-8-20(9-17)31(25)41(40-30)16-28(42)39-27(13-18-10-21(34)15-22(35)11-18)29-23(4-3-7-38-29)19-5-6-26(36)24(14-19)32(37)43/h3-7,10-11,14-15,17,20,27H,2,8-9,12-13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,20?,27-/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[6.1.1.02,6]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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 617.63 g/mol, XLogP of 4.79, 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[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 71185260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).