1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one

C70H71F4N9O15S3 — CID 138737059

IUPAC1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(Cc8ccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)n(CC(F)F)c%11cc(F)cnc%11%10)ccc9OC)cc8F)ccnc76)ccc5OC)c4)cnc32)ccc1OC
InChIInChI=1S/C70H71F4N9O15S3/c1-9-96-59-30-45(15-18-56(59)93-3)53(37-99(6,87)88)81-66-63(78-68(81)84)40(2)50(35-77-66)43-12-10-11-41(27-43)22-25-97-60-31-46(16-19-57(60)94-4)54(38-100(7,89)90)82-67-64(79-69(82)85)48(21-24-75-67)29-44-14-13-42(28-51(44)72)23-26-98-61-32-47(17-20-58(61)95-5)55(39-101(8,91)92)83-65-52(33-49(71)34-76-65)80(70(83)86)36-62(73)74/h10-21,24,27-28,30-35,53-55,62H,9,22-23,25-26,29,36-39H2,1-8H3,(H,78,84)(H,79,85)/t53-,54-,55-/m1/s1
InChIKeyBWLJZXMLXNGDRJ-AKNLOROWSA-N
MW1450.58 g/mol
LogP8.95
Rot. Bonds30

About 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one

1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one (PubChem CID 138737059) has the molecular formula C70H71F4N9O15S3 and a molecular weight of 1450.58 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one
PubChem CID138737059
Molecular FormulaC70H71F4N9O15S3
Molecular Weight1450.58 g/mol
Exact Mass1449.42
IUPAC Name1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(Cc8ccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)n(CC(F)F)c%11cc(F)cnc%11%10)ccc9OC)cc8F)ccnc76)ccc5OC)c4)cnc32)ccc1OC
InChIInChI=1S/C70H71F4N9O15S3/c1-9-96-59-30-45(15-18-56(59)93-3)53(37-99(6,87)88)81-66-63(78-68(81)84)40(2)50(35-77-66)43-12-10-11-41(27-43)22-25-97-60-31-46(16-19-57(60)94-4)54(38-100(7,89)90)82-67-64(79-69(82)85)48(21-24-75-67)29-44-14-13-42(28-51(44)72)23-26-98-61-32-47(17-20-58(61)95-5)55(39-101(8,91)92)83-65-52(33-49(71)34-76-65)80(70(83)86)36-62(73)74/h10-21,24,27-28,30-35,53-55,62H,9,22-23,25-26,29,36-39H2,1-8H3,(H,78,84)(H,79,85)/t53-,54-,55-/m1/s1
InChIKeyBWLJZXMLXNGDRJ-AKNLOROWSA-N
XLogP8.95
TPSA298.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.58
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one (CID 138737059) is 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4cccc(CCOc5cc([C@@H](CS(C)(=O)=O)n6c(=O)[nH]c7c(Cc8ccc(CCOc9cc([C@@H](CS(C)(=O)=O)n%10c(=O)n(CC(F)F)c%11cc(F)cnc%11%10)ccc9OC)cc8F)ccnc76)ccc5OC)c4)cnc32)ccc1OC.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one?
The InChIKey is BWLJZXMLXNGDRJ-AKNLOROWSA-N. The full InChI is InChI=1S/C70H71F4N9O15S3/c1-9-96-59-30-45(15-18-56(59)93-3)53(37-99(6,87)88)81-66-63(78-68(81)84)40(2)50(35-77-66)43-12-10-11-41(27-43)22-25-97-60-31-46(16-19-57(60)94-4)54(38-100(7,89)90)82-67-64(79-69(82)85)48(21-24-75-67)29-44-14-13-42(28-51(44)72)23-26-98-61-32-47(17-20-58(61)95-5)55(39-101(8,91)92)83-65-52(33-49(71)34-76-65)80(70(83)86)36-62(73)74/h10-21,24,27-28,30-35,53-55,62H,9,22-23,25-26,29,36-39H2,1-8H3,(H,78,84)(H,79,85)/t53-,54-,55-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one?
1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one has a molecular weight of 1450.58 g/mol, XLogP of 8.95, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138737059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).