methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

C31H34ClFN4O3 — CID 175776264

IUPACmethyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
SMILES[2H]c1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)OC)(CC3)C5)C4)c2Cl)c1F
InChIInChI=1S/C31H34ClFN4O3/c1-36-25-10-16-37(17-15-30-11-13-31(19-30,14-12-30)29(39)40-2)18-24(25)34-27(36)28(38)35-23-9-5-7-21(26(23)32)20-6-3-4-8-22(20)33/h3-9H,10-19H2,1-2H3,(H,35,38)/i8D
InChIKeyXCLIBNCBFDSURD-BNEYPBHNSA-N
MW566.10 g/mol
LogP6.00
Rot. Bonds7

About methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 175776264) has the molecular formula C31H34ClFN4O3 and a molecular weight of 566.10 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID175776264
Molecular FormulaC31H34ClFN4O3
Molecular Weight566.10 g/mol
Exact Mass565.24
IUPAC Namemethyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
SMILES[2H]c1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)OC)(CC3)C5)C4)c2Cl)c1F
InChIInChI=1S/C31H34ClFN4O3/c1-36-25-10-16-37(17-15-30-11-13-31(19-30,14-12-30)29(39)40-2)18-24(25)34-27(36)28(38)35-23-9-5-7-21(26(23)32)20-6-3-4-8-22(20)33/h3-9H,10-19H2,1-2H3,(H,35,38)/i8D
InChIKeyXCLIBNCBFDSURD-BNEYPBHNSA-N
XLogP6.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (CID 175776264) is methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is [2H]c1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)OC)(CC3)C5)C4)c2Cl)c1F.
What is the InChIKey of methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XCLIBNCBFDSURD-BNEYPBHNSA-N. The full InChI is InChI=1S/C31H34ClFN4O3/c1-36-25-10-16-37(17-15-30-11-13-31(19-30,14-12-30)29(39)40-2)18-24(25)34-27(36)28(38)35-23-9-5-7-21(26(23)32)20-6-3-4-8-22(20)33/h3-9H,10-19H2,1-2H3,(H,35,38)/i8D.
What are the key properties of methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[[2-chloro-3-(3-deuterio-2-fluorophenyl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 175776264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).