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

C40H42N12O4S3 — CID 155258827

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

3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258827) has the molecular formula C40H42N12O4S3 and a molecular weight of 851.06 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258827
• Molecular Formula: C40H42N12O4S3
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.26
• IUPAC Name: 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CC(n3ccc4c(N[C@@H]5C[C@H](C)CN(CCC#N)C5)c(-c5ncc(S(C)(=O)=O)s5)cnc43)CN(C(=O)CC#N)C2)s1
• InChI: InChI=1S/C40H42N12O4S3/c1-23-13-25(20-50(19-23)11-4-8-41)48-36-29-7-12-52(38(29)45-16-31(36)40-47-18-34(58-40)59(3,55)56)27-14-26(21-51(22-27)33(54)5-9-42)49-35-28-6-10-43-37(28)44-15-30(35)39-46-17-32(57-39)24(2)53/h6-7,10,12,15-18,23,25-27H,4-5,11,13-14,19-22H2,1-3H3,(H,45,48)(H2,43,44,49)/t23-,25+,26+,27?/m0/s1
• InChIKey: FBITWTZGWUWMAJ-DMMNFLOASA-N
• XLogP: 5.97
• TPSA: 218.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 155258827) is 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CC(n3ccc4c(N[C@@H]5C[C@H](C)CN(CCC#N)C5)c(-c5ncc(S(C)(=O)=O)s5)cnc43)CN(C(=O)CC#N)C2)s1.

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

The InChIKey is FBITWTZGWUWMAJ-DMMNFLOASA-N. The full InChI is InChI=1S/C40H42N12O4S3/c1-23-13-25(20-50(19-23)11-4-8-41)48-36-29-7-12-52(38(29)45-16-31(36)40-47-18-34(58-40)59(3,55)56)27-14-26(21-51(22-27)33(54)5-9-42)49-35-28-6-10-43-37(28)44-15-30(35)39-46-17-32(57-39)24(2)53/h6-7,10,12,15-18,23,25-27H,4-5,11,13-14,19-22H2,1-3H3,(H,45,48)(H2,43,44,49)/t23-,25+,26+,27?/m0/s1.

What are the key properties of 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 851.06 g/mol, XLogP of 5.97, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-[4-[[(3R,5S)-1-(2-cyanoethyl)-5-methylpiperidin-3-yl]amino]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).