ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

C34H31F3N4O4 — CID 90162400

IUPACethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1
InChIInChI=1S/C34H31F3N4O4/c1-2-45-34(44)31-28-13-18-9-22(10-18)32(28)41(40-31)17-25(42)14-21(8-19-11-23(35)16-24(36)12-19)30-26(4-3-7-39-30)20-5-6-29(37)27(15-20)33(38)43/h3-7,11-12,15-16,18,21-22H,2,8-10,13-14,17H2,1H3,(H2,38,43)/t18?,21-,22?/m1/s1
InChIKeyGTUYDLLWGLLYKV-NFOQDIRWSA-N
MW616.64 g/mol
LogP5.67
Rot. Bonds11

About ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 90162400) has the molecular formula C34H31F3N4O4 and a molecular weight of 616.64 g/mol. Its IUPAC name is ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID90162400
Molecular FormulaC34H31F3N4O4
Molecular Weight616.64 g/mol
Exact Mass616.23
IUPAC Nameethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1
InChIInChI=1S/C34H31F3N4O4/c1-2-45-34(44)31-28-13-18-9-22(10-18)32(28)41(40-31)17-25(42)14-21(8-19-11-23(35)16-24(36)12-19)30-26(4-3-7-39-30)20-5-6-29(37)27(15-20)33(38)43/h3-7,11-12,15-16,18,21-22H,2,8-10,13-14,17H2,1H3,(H2,38,43)/t18?,21-,22?/m1/s1
InChIKeyGTUYDLLWGLLYKV-NFOQDIRWSA-N
XLogP5.67
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 90162400) is ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1.
What is the InChIKey of ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is GTUYDLLWGLLYKV-NFOQDIRWSA-N. The full InChI is InChI=1S/C34H31F3N4O4/c1-2-45-34(44)31-28-13-18-9-22(10-18)32(28)41(40-31)17-25(42)14-21(8-19-11-23(35)16-24(36)12-19)30-26(4-3-7-39-30)20-5-6-29(37)27(15-20)33(38)43/h3-7,11-12,15-16,18,21-22H,2,8-10,13-14,17H2,1H3,(H2,38,43)/t18?,21-,22?/m1/s1.
What are the key properties of ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 90162400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).