2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone

C36H37Cl2F2N5O5 — CID 167629447

IUPAC2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(OC(F)F)c5c(n4)CN(CCO)CC5)c3Cl)c2Cl)cnc1CN1CCC(CO)C1
InChIInChI=1S/C36H37Cl2F2N5O5/c1-49-35-30(19-45-10-8-21(17-45)20-47)41-16-28(43-35)26-7-3-6-24(34(26)38)23-5-2-4-22(33(23)37)14-31(48)27-15-32(50-36(39)40)25-9-11-44(12-13-46)18-29(25)42-27/h2-7,15-16,21,36,46-47H,8-14,17-20H2,1H3
InChIKeyCJKHIWVJXKUHPP-UHFFFAOYSA-N
MW728.62 g/mol
LogP5.71
Rot. Bonds13

About 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone

2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone (PubChem CID 167629447) has the molecular formula C36H37Cl2F2N5O5 and a molecular weight of 728.62 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
PubChem CID167629447
Molecular FormulaC36H37Cl2F2N5O5
Molecular Weight728.62 g/mol
Exact Mass727.21
IUPAC Name2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(OC(F)F)c5c(n4)CN(CCO)CC5)c3Cl)c2Cl)cnc1CN1CCC(CO)C1
InChIInChI=1S/C36H37Cl2F2N5O5/c1-49-35-30(19-45-10-8-21(17-45)20-47)41-16-28(43-35)26-7-3-6-24(34(26)38)23-5-2-4-22(33(23)37)14-31(48)27-15-32(50-36(39)40)25-9-11-44(12-13-46)18-29(25)42-27/h2-7,15-16,21,36,46-47H,8-14,17-20H2,1H3
InChIKeyCJKHIWVJXKUHPP-UHFFFAOYSA-N
XLogP5.71
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone 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

2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167617608
2-[2-chloro-3-[2-chloro-3-[5-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167643190
2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile
CID 167643186
1-[2-[2-[2-chloro-3-[3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]propan-2-one
CID 167684155
2-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[2-(3-hydroxy-3-methylcyclobutyl)ethyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[[5-[2-chloro-3-[2-chloro-3-[2-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-2-oxoethyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 167550564
2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone
CID 167596739
2-[[5-[2-chloro-3-[2-chloro-3-[2-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-2-oxoethyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 167550571
N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide
CID 170234703
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
CID 166516806
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430223

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?
The IUPAC name of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone (CID 167629447) is 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone.
What is the SMILES notation for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?
The canonical SMILES for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone is COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(OC(F)F)c5c(n4)CN(CCO)CC5)c3Cl)c2Cl)cnc1CN1CCC(CO)C1.
What is the InChIKey of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?
The InChIKey is CJKHIWVJXKUHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2F2N5O5/c1-49-35-30(19-45-10-8-21(17-45)20-47)41-16-28(43-35)26-7-3-6-24(34(26)38)23-5-2-4-22(33(23)37)14-31(48)27-15-32(50-36(39)40)25-9-11-44(12-13-46)18-29(25)42-27/h2-7,15-16,21,36,46-47H,8-14,17-20H2,1H3.
What are the key properties of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?
2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone has a molecular weight of 728.62 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone is sourced from PubChem (CID 167629447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).