3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C98H100F2N30O9S2 — CID 155258727

About 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258727) has the molecular formula C98H100F2N30O9S2 and a molecular weight of 1944.21 g/mol. Its IUPAC name is 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258727
• Molecular Formula: C98H100F2N30O9S2
• Molecular Weight: 1944.21 g/mol
• Exact Mass: 1942.77
• IUPAC Name: 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1cnc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5ncc(CO)o5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6ncc(C(C)(C)O)o6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)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(CC9CC9(F)F)C8)c(-c8nccs8)cnc76)CN(C(=O)CC#N)C5)c(-c5nncs5)cnc43)CN(C(=O)CC#N)C2)o1
• InChI: InChI=1S/C98H100F2N30O9S2/c1-54-25-59(45-122(39-54)44-58-30-98(58,99)100)116-86-71-13-23-130(91(71)111-36-75(86)95-106-19-24-140-95)65-29-63(49-128(51-65)81(135)8-17-104)120-85-69-11-21-124(89(69)109-37-76(85)96-121-115-53-141-96)41-56-26-60(46-125(42-56)78(132)5-14-101)117-83-68-10-20-123(88(68)108-34-73(83)92-112-31-55(2)137-92)40-57-27-61(47-126(43-57)79(133)6-15-102)118-84-70-12-22-129(90(70)110-35-74(84)93-113-32-66(52-131)138-93)64-28-62(48-127(50-64)80(134)7-16-103)119-82-67-9-18-105-87(67)107-33-72(82)94-114-38-77(139-94)97(3,4)136/h9-13,18-24,31-38,53-54,56-65,131,136H,5-8,25-30,39-52H2,1-4H3,(H,108,117)(H,109,120)(H,110,118)(H,111,116)(H2,105,107,119)/t54-,56+,57+,58?,59+,60+,61+,62+,63+,64-,65-/m0/s1
• InChIKey: QUYAQKRQXVOYFB-HFOKMYMMSA-N
• XLogP: 13.20
• TPSA: 496.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.21
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155258727) is 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cnc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5ncc(CO)o5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6ncc(C(C)(C)O)o6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)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(CC9CC9(F)F)C8)c(-c8nccs8)cnc76)CN(C(=O)CC#N)C5)c(-c5nncs5)cnc43)CN(C(=O)CC#N)C2)o1.

What is the InChIKey of 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is QUYAQKRQXVOYFB-HFOKMYMMSA-N. The full InChI is InChI=1S/C98H100F2N30O9S2/c1-54-25-59(45-122(39-54)44-58-30-98(58,99)100)116-86-71-13-23-130(91(71)111-36-75(86)95-106-19-24-140-95)65-29-63(49-128(51-65)81(135)8-17-104)120-85-69-11-21-124(89(69)109-37-76(85)96-121-115-53-141-96)41-56-26-60(46-125(42-56)78(132)5-14-101)117-83-68-10-20-123(88(68)108-34-73(83)92-112-31-55(2)137-92)40-57-27-61(47-126(43-57)79(133)6-15-102)118-84-70-12-22-129(90(70)110-35-74(84)93-113-32-66(52-131)138-93)64-28-62(48-127(50-64)80(134)7-16-103)119-82-67-9-18-105-87(67)107-33-72(82)94-114-38-77(139-94)97(3,4)136/h9-13,18-24,31-38,53-54,56-65,131,136H,5-8,25-30,39-52H2,1-4H3,(H,108,117)(H,109,120)(H,110,118)(H,111,116)(H2,105,107,119)/t54-,56+,57+,58?,59+,60+,61+,62+,63+,64-,65-/m0/s1.

What are the key properties of 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1944.21 g/mol, XLogP of 13.20, 29 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5R)-3-[[4-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-[4-[[(3R,5S)-1-[(2,2-difluorocyclopropyl)methyl]-5-methylpiperidin-3-yl]amino]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-3-yl]amino]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).