N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

C45H42FN11O5S — CID 91616113

About N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (PubChem CID 91616113) has the molecular formula C45H42FN11O5S and a molecular weight of 867.97 g/mol. Its IUPAC name is N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
• PubChem CID: 91616113
• Molecular Formula: C45H42FN11O5S
• Molecular Weight: 867.97 g/mol
• Exact Mass: 867.31
• IUPAC Name: N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
• SMILES: O=C(NC1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n3nc(NC(=O)C4CC4)nc23)CC1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
• InChI: InChI=1S/C45H42FN11O5S/c46-33-15-19-36(20-16-33)63(61,62)54-35-17-12-28(13-18-35)38-21-14-32(40-49-45(53-57(38)40)51-43(60)31-10-11-31)26-55-24-22-34(23-25-55)47-41(58)29-6-4-27(5-7-29)37-2-1-3-39-48-44(52-56(37)39)50-42(59)30-8-9-30/h1-7,12-21,30-31,34,54H,8-11,22-26H2,(H,47,58)(H,50,52,59)(H,51,53,60)
• InChIKey: OEGPUUXRDSZISV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 197.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.97
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?

The IUPAC name of N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (CID 91616113) is N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.

What is the SMILES notation for N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?

The canonical SMILES for N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is O=C(NC1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n3nc(NC(=O)C4CC4)nc23)CC1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.

What is the InChIKey of N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?

The InChIKey is OEGPUUXRDSZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42FN11O5S/c46-33-15-19-36(20-16-33)63(61,62)54-35-17-12-28(13-18-35)38-21-14-32(40-49-45(53-57(38)40)51-43(60)31-10-11-31)26-55-24-22-34(23-25-55)47-41(58)29-6-4-27(5-7-29)37-2-1-3-39-48-44(52-56(37)39)50-42(59)30-8-9-30/h1-7,12-21,30-31,34,54H,8-11,22-26H2,(H,47,58)(H,50,52,59)(H,51,53,60).

What are the key properties of N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?

N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide has a molecular weight of 867.97 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(cyclopropanecarbonylamino)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]piperidin-4-yl]-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is sourced from PubChem (CID 91616113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).