1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea

C53H50N18O2 — CID 146660915

About 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea

1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea (PubChem CID 146660915) has the molecular formula C53H50N18O2 and a molecular weight of 971.11 g/mol. Its IUPAC name is 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea.

Molecular Properties

• Compound Name: 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea
• PubChem CID: 146660915
• Molecular Formula: C53H50N18O2
• Molecular Weight: 971.11 g/mol
• Exact Mass: 970.44
• IUPAC Name: 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea
• SMILES: C#CCNC(=O)NC1(C)CCN(c2ccc(-c3cc(-c4cn(C)nc4C#CCNC(=O)NC4CCN(c5ccc(-c6cc(-c7cnn(C)c7)cn7ncc(C#N)c67)cn5)CC4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C53H50N18O2/c1-5-16-56-52(73)64-53(2)14-20-69(21-15-53)48-11-9-36(27-59-48)44-23-38(33-71-50(44)40(25-55)29-62-71)45-34-67(4)65-46(45)7-6-17-57-51(72)63-42-12-18-68(19-13-42)47-10-8-35(26-58-47)43-22-37(41-30-60-66(3)31-41)32-70-49(43)39(24-54)28-61-70/h1,8-11,22-23,26-34,42H,12-21H2,2-4H3,(H2,56,64,73)(H2,57,63,72)
• InChIKey: QVYCWLWDPWIBMF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 232.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea?

The IUPAC name of 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea (CID 146660915) is 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea.

What is the SMILES notation for 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea?

The canonical SMILES for 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea is C#CCNC(=O)NC1(C)CCN(c2ccc(-c3cc(-c4cn(C)nc4C#CCNC(=O)NC4CCN(c5ccc(-c6cc(-c7cnn(C)c7)cn7ncc(C#N)c67)cn5)CC4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea?

The InChIKey is QVYCWLWDPWIBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N18O2/c1-5-16-56-52(73)64-53(2)14-20-69(21-15-53)48-11-9-36(27-59-48)44-23-38(33-71-50(44)40(25-55)29-62-71)45-34-67(4)65-46(45)7-6-17-57-51(72)63-42-12-18-68(19-13-42)47-10-8-35(26-58-47)43-22-37(41-30-60-66(3)31-41)32-70-49(43)39(24-54)28-61-70/h1,8-11,22-23,26-34,42H,12-21H2,2-4H3,(H2,56,64,73)(H2,57,63,72).

What are the key properties of 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea?

1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea has a molecular weight of 971.11 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[3-cyano-6-[3-[3-[[1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]carbamoylamino]prop-1-ynyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea is sourced from PubChem (CID 146660915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).