N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide

C43H41FN12O5S — CID 170162717

About N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide

N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide (PubChem CID 170162717) has the molecular formula C43H41FN12O5S and a molecular weight of 856.94 g/mol. Its IUPAC name is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide
• PubChem CID: 170162717
• Molecular Formula: C43H41FN12O5S
• Molecular Weight: 856.94 g/mol
• Exact Mass: 856.30
• IUPAC Name: N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide
• SMILES: N#Cc1cnc2c(ccn2-c2cc(NC3CC3)c(-c3nnc(C4CCC(NC(=O)CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)s3)cn2)c1
• InChI: InChI=1S/C43H41FN12O5S/c44-31-16-28-29(43(61)56(42(28)60)33-7-8-36(57)50-39(33)59)17-34(31)54-13-11-53(12-14-54)22-37(58)49-27-3-1-24(2-4-27)40-51-52-41(62-40)30-21-46-35(18-32(30)48-26-5-6-26)55-10-9-25-15-23(19-45)20-47-38(25)55/h9-10,15-18,20-21,24,26-27,33H,1-8,11-14,22H2,(H,46,48)(H,49,58)(H,50,57,59)
• InChIKey: YNYQEDKOGQHQHD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 211.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.94
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide?

The IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide (CID 170162717) is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide is N#Cc1cnc2c(ccn2-c2cc(NC3CC3)c(-c3nnc(C4CCC(NC(=O)CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)s3)cn2)c1.

What is the InChIKey of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide?

The InChIKey is YNYQEDKOGQHQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41FN12O5S/c44-31-16-28-29(43(61)56(42(28)60)33-7-8-36(57)50-39(33)59)17-34(31)54-13-11-53(12-14-54)22-37(58)49-27-3-1-24(2-4-27)40-51-52-41(62-40)30-21-46-35(18-32(30)48-26-5-6-26)55-10-9-25-15-23(19-45)20-47-38(25)55/h9-10,15-18,20-21,24,26-27,33H,1-8,11-14,22H2,(H,46,48)(H,49,58)(H,50,57,59).

What are the key properties of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide?

N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide has a molecular weight of 856.94 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 170162717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).