3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C81H79FN24O12S — CID 155258721

IUPAC3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC(=O)c1coc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5ncc(S(C)(=O)=O)o5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](n6ccc7c(N[C@@H]8C[C@H](C)CN(C(=O)CC#N)C8)c(-c8ncc(CF)o8)cnc76)CN(C(=O)CC#N)C5)c(-c5ncc(C(C)=O)o5)cnc43)CN(C(=O)CC#N)C2)n1
InChIInChI=1S/C81H79FN24O12S/c1-44-21-49(38-102(33-44)65(109)5-13-83)95-73-58-12-20-106(77(58)91-29-60(73)78-92-26-54(25-82)116-78)53-24-52(41-105(42-53)68(112)8-16-86)98-71-56-10-18-100(75(56)89-28-61(71)79-93-31-64(117-79)46(3)108)35-48-23-51(40-104(37-48)67(111)7-15-85)97-72-57-11-19-101(76(57)90-30-62(72)81-99-63(43-115-81)45(2)107)34-47-22-50(39-103(36-47)66(110)6-14-84)96-70-55-9-17-87-74(55)88-27-59(70)80-94-32-69(118-80)119(4,113)114/h9-12,17-20,26-32,43-44,47-53H,5-8,21-25,33-42H2,1-4H3,(H,89,98)(H,90,97)(H,91,95)(H2,87,88,96)/t44-,47+,48+,49+,50+,51+,52+,53-/m0/s1
InChIKeyOICPMFLBWZEXTM-VGMSFSPUSA-N
MW1631.74 g/mol
LogP9.73
Rot. Bonds25

About 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258721) has the molecular formula C81H79FN24O12S and a molecular weight of 1631.74 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155258721
Molecular FormulaC81H79FN24O12S
Molecular Weight1631.74 g/mol
Exact Mass1630.60
IUPAC Name3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC(=O)c1coc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5ncc(S(C)(=O)=O)o5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](n6ccc7c(N[C@@H]8C[C@H](C)CN(C(=O)CC#N)C8)c(-c8ncc(CF)o8)cnc76)CN(C(=O)CC#N)C5)c(-c5ncc(C(C)=O)o5)cnc43)CN(C(=O)CC#N)C2)n1
InChIInChI=1S/C81H79FN24O12S/c1-44-21-49(38-102(33-44)65(109)5-13-83)95-73-58-12-20-106(77(58)91-29-60(73)78-92-26-54(25-82)116-78)53-24-52(41-105(42-53)68(112)8-16-86)98-71-56-10-18-100(75(56)89-28-61(71)79-93-31-64(117-79)46(3)108)35-48-23-51(40-104(37-48)67(111)7-15-85)97-72-57-11-19-101(76(57)90-30-62(72)81-99-63(43-115-81)45(2)107)34-47-22-50(39-103(36-47)66(110)6-14-84)96-70-55-9-17-87-74(55)88-27-59(70)80-94-32-69(118-80)119(4,113)114/h9-12,17-20,26-32,43-44,47-53H,5-8,21-25,33-42H2,1-4H3,(H,89,98)(H,90,97)(H,91,95)(H2,87,88,96)/t44-,47+,48+,49+,50+,51+,52+,53-/m0/s1
InChIKeyOICPMFLBWZEXTM-VGMSFSPUSA-N
XLogP9.73
TPSA479.06 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.74
LogP ≤ 59.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258721) is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is CC(=O)c1coc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5ncc(S(C)(=O)=O)o5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](n6ccc7c(N[C@@H]8C[C@H](C)CN(C(=O)CC#N)C8)c(-c8ncc(CF)o8)cnc76)CN(C(=O)CC#N)C5)c(-c5ncc(C(C)=O)o5)cnc43)CN(C(=O)CC#N)C2)n1.
What is the InChIKey of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is OICPMFLBWZEXTM-VGMSFSPUSA-N. The full InChI is InChI=1S/C81H79FN24O12S/c1-44-21-49(38-102(33-44)65(109)5-13-83)95-73-58-12-20-106(77(58)91-29-60(73)78-92-26-54(25-82)116-78)53-24-52(41-105(42-53)68(112)8-16-86)98-71-56-10-18-100(75(56)89-28-61(71)79-93-31-64(117-79)46(3)108)35-48-23-51(40-104(37-48)67(111)7-15-85)97-72-57-11-19-101(76(57)90-30-62(72)81-99-63(43-115-81)45(2)107)34-47-22-50(39-103(36-47)66(110)6-14-84)96-70-55-9-17-87-74(55)88-27-59(70)80-94-32-69(118-80)119(4,113)114/h9-12,17-20,26-32,43-44,47-53H,5-8,21-25,33-42H2,1-4H3,(H,89,98)(H,90,97)(H,91,95)(H2,87,88,96)/t44-,47+,48+,49+,50+,51+,52+,53-/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1631.74 g/mol, XLogP of 9.73, 25 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-5-[[5-(4-acetyl-1,3-oxazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-[5-(fluoromethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).