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

C99H101FN30O4S5 — CID 155258825

About 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258825) has the molecular formula C99H101FN30O4S5 and a molecular weight of 1954.44 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258825
• Molecular Formula: C99H101FN30O4S5
• Molecular Weight: 1954.44 g/mol
• Exact Mass: 1952.72
• IUPAC Name: 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(=O)c1cnc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5nc(C)cs5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6ncc(C)s6)cnc6c5ccn6C[C@H]5C[C@@H](Nc6c(-c7nc(C)cs7)cnc7[nH]ccc67)CN(CCC#N)C5)CN(CCC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](n3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5ncc(CF)s5)cnc43)CN(C(=O)CC#N)C2)s1
• InChI: InChI=1S/C99H101FN30O4S5/c1-56-28-63(49-126(42-56)82(132)8-18-103)117-88-74-15-27-130(94(74)110-39-77(88)96-113-35-70(33-100)138-96)69-32-67(51-128(53-69)84(134)10-20-105)121-87-73-13-25-125(92(73)109-38-78(87)97-114-41-81(139-97)60(5)131)45-62-30-65(50-127(46-62)83(133)9-19-104)119-89-75-14-26-129(93(75)111-40-80(89)99-116-58(3)55-136-99)68-31-66(48-123(52-68)23-7-17-102)120-86-72-12-24-124(91(72)108-37-76(86)95-112-34-59(4)137-95)44-61-29-64(47-122(43-61)22-6-16-101)118-85-71-11-21-106-90(71)107-36-79(85)98-115-57(2)54-135-98/h11-15,21,24-27,34-41,54-56,61-69H,6-10,22-23,28-33,42-53H2,1-5H3,(H,108,120)(H,109,121)(H,110,117)(H,111,119)(H2,106,107,118)/t56-,61-,62+,63+,64+,65+,66+,67+,68-,69-/m0/s1
• InChIKey: IQTUDHFCBVCSAB-IETMKHLUSA-N
• XLogP: 16.51
• TPSA: 427.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.44
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258825) is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is CC(=O)c1cnc(-c2cnc3c(ccn3C[C@H]3C[C@@H](Nc4c(-c5nc(C)cs5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6ncc(C)s6)cnc6c5ccn6C[C@H]5C[C@@H](Nc6c(-c7nc(C)cs7)cnc7[nH]ccc67)CN(CCC#N)C5)CN(CCC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](n3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5ncc(CF)s5)cnc43)CN(C(=O)CC#N)C2)s1.

What is the InChIKey of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is IQTUDHFCBVCSAB-IETMKHLUSA-N. The full InChI is InChI=1S/C99H101FN30O4S5/c1-56-28-63(49-126(42-56)82(132)8-18-103)117-88-74-15-27-130(94(74)110-39-77(88)96-113-35-70(33-100)138-96)69-32-67(51-128(53-69)84(134)10-20-105)121-87-73-13-25-125(92(73)109-38-78(87)97-114-41-81(139-97)60(5)131)45-62-30-65(50-127(46-62)83(133)9-19-104)119-89-75-14-26-129(93(75)111-40-80(89)99-116-58(3)55-136-99)68-31-66(48-123(52-68)23-7-17-102)120-86-72-12-24-124(91(72)108-37-76(86)95-112-34-59(4)137-95)44-61-29-64(47-122(43-61)22-6-16-101)118-85-71-11-21-106-90(71)107-36-79(85)98-115-57(2)54-135-98/h11-15,21,24-27,34-41,54-56,61-69H,6-10,22-23,28-33,42-53H2,1-5H3,(H,108,120)(H,109,121)(H,110,117)(H,111,119)(H2,106,107,118)/t56-,61-,62+,63+,64+,65+,66+,67+,68-,69-/m0/s1.

What are the key properties of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(5-acetyl-1,3-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1954.44 g/mol, XLogP of 16.51, 30 rotatable bonds, 6 hydrogen bond donors, and 35 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-thiazol-2-yl)-1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)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]-5-[5-(fluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).