3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one

C74H67F8N9O15S3 — CID 138737024

IUPAC3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(C)c(-c8cccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)[nH]c%11c(C)c(-c%12ccccc%12F)cnc%11%10)ccc9OC(F)F)c8)cnc76)ccc5OC(F)F)c4F)cnc32)ccc1OC(F)F
InChIInChI=1S/C74H67F8N9O15S3/c1-7-101-60-30-44(18-21-57(60)104-69(77)78)54(36-107(4,95)96)89-66-53(86-72(89)92)29-47(33-83-66)48-16-11-13-42(63(48)76)25-27-103-62-32-46(20-23-59(62)106-71(81)82)55(37-108(5,97)98)90-67-64(87-73(90)93)39(2)50(34-84-67)43-14-10-12-41(28-43)24-26-102-61-31-45(19-22-58(61)105-70(79)80)56(38-109(6,99)100)91-68-65(88-74(91)94)40(3)51(35-85-68)49-15-8-9-17-52(49)75/h8-23,28-35,54-56,69-71H,7,24-27,36-38H2,1-6H3,(H,86,92)(H,87,93)(H,88,94)/t54-,55-,56-/m1/s1
InChIKeyDZQLYMXCPYHPFI-WCXFFYOWSA-N
MW1570.58 g/mol
LogP12.04
Rot. Bonds31

About 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one

3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138737024) has the molecular formula C74H67F8N9O15S3 and a molecular weight of 1570.58 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138737024
Molecular FormulaC74H67F8N9O15S3
Molecular Weight1570.58 g/mol
Exact Mass1569.38
IUPAC Name3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(C)c(-c8cccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)[nH]c%11c(C)c(-c%12ccccc%12F)cnc%11%10)ccc9OC(F)F)c8)cnc76)ccc5OC(F)F)c4F)cnc32)ccc1OC(F)F
InChIInChI=1S/C74H67F8N9O15S3/c1-7-101-60-30-44(18-21-57(60)104-69(77)78)54(36-107(4,95)96)89-66-53(86-72(89)92)29-47(33-83-66)48-16-11-13-42(63(48)76)25-27-103-62-32-46(20-23-59(62)106-71(81)82)55(37-108(5,97)98)90-67-64(87-73(90)93)39(2)50(34-84-67)43-14-10-12-41(28-43)24-26-102-61-31-45(19-22-58(61)105-70(79)80)56(38-109(6,99)100)91-68-65(88-74(91)94)40(3)51(35-85-68)49-15-8-9-17-52(49)75/h8-23,28-35,54-56,69-71H,7,24-27,36-38H2,1-6H3,(H,86,92)(H,87,93)(H,88,94)/t54-,55-,56-/m1/s1
InChIKeyDZQLYMXCPYHPFI-WCXFFYOWSA-N
XLogP12.04
TPSA309.84 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.58
LogP ≤ 512.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one (CID 138737024) is 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(C)c(-c8cccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)[nH]c%11c(C)c(-c%12ccccc%12F)cnc%11%10)ccc9OC(F)F)c8)cnc76)ccc5OC(F)F)c4F)cnc32)ccc1OC(F)F.
What is the InChIKey of 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is DZQLYMXCPYHPFI-WCXFFYOWSA-N. The full InChI is InChI=1S/C74H67F8N9O15S3/c1-7-101-60-30-44(18-21-57(60)104-69(77)78)54(36-107(4,95)96)89-66-53(86-72(89)92)29-47(33-83-66)48-16-11-13-42(63(48)76)25-27-103-62-32-46(20-23-59(62)106-71(81)82)55(37-108(5,97)98)90-67-64(87-73(90)93)39(2)50(34-84-67)43-14-10-12-41(28-43)24-26-102-61-31-45(19-22-58(61)105-70(79)80)56(38-109(6,99)100)91-68-65(88-74(91)94)40(3)51(35-85-68)49-15-8-9-17-52(49)75/h8-23,28-35,54-56,69-71H,7,24-27,36-38H2,1-6H3,(H,86,92)(H,87,93)(H,88,94)/t54-,55-,56-/m1/s1.
What are the key properties of 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 1570.58 g/mol, XLogP of 12.04, 31 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(difluoromethoxy)-3-[2-[3-[3-[(1S)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]-2-fluorophenyl]ethoxy]phenyl]-2-methylsulfonylethyl]-6-[3-[2-[2-(difluoromethoxy)-5-[(1S)-1-[6-(2-fluorophenyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-2-methylsulfonylethyl]phenoxy]ethyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138737024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).