N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C46H39F2N11O3 — CID 91522834

About N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 91522834) has the molecular formula C46H39F2N11O3 and a molecular weight of 831.89 g/mol. Its IUPAC name is N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• PubChem CID: 91522834
• Molecular Formula: C46H39F2N11O3
• Molecular Weight: 831.89 g/mol
• Exact Mass: 831.32
• IUPAC Name: N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• SMILES: COc1c(F)ccc(NCc2ccc(-c3ccc(-c4ccc(NCc5ccc(-c6cccc7nc(NC(=O)C8CC8)nn67)cc5)nc4)c4nc(NC(=O)C5CC5)nn34)cc2)c1F
• InChI: InChI=1S/C46H39F2N11O3/c1-62-41-34(47)19-20-35(40(41)48)49-23-26-5-11-29(12-6-26)37-21-18-33(42-53-46(57-59(37)42)55-44(61)31-15-16-31)32-17-22-38(51-25-32)50-24-27-7-9-28(10-8-27)36-3-2-4-39-52-45(56-58(36)39)54-43(60)30-13-14-30/h2-12,17-22,25,30-31,49H,13-16,23-24H2,1H3,(H,50,51)(H,54,56,60)(H,55,57,61)
• InChIKey: QTQPAWYKXBSZLG-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.89
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 91522834) is N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is COc1c(F)ccc(NCc2ccc(-c3ccc(-c4ccc(NCc5ccc(-c6cccc7nc(NC(=O)C8CC8)nn67)cc5)nc4)c4nc(NC(=O)C5CC5)nn34)cc2)c1F.

What is the InChIKey of N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is QTQPAWYKXBSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F2N11O3/c1-62-41-34(47)19-20-35(40(41)48)49-23-26-5-11-29(12-6-26)37-21-18-33(42-53-46(57-59(37)42)55-44(61)31-15-16-31)32-17-22-38(51-25-32)50-24-27-7-9-28(10-8-27)36-3-2-4-39-52-45(56-58(36)39)54-43(60)30-13-14-30/h2-12,17-22,25,30-31,49H,13-16,23-24H2,1H3,(H,50,51)(H,54,56,60)(H,55,57,61).

What are the key properties of N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 831.89 g/mol, XLogP of 8.38, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[[5-[2-(cyclopropanecarbonylamino)-5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91522834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).