N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C49H47N13O4 — CID 91307920

About N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 91307920) has the molecular formula C49H47N13O4 and a molecular weight of 882.00 g/mol. Its IUPAC name is N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• PubChem CID: 91307920
• Molecular Formula: C49H47N13O4
• Molecular Weight: 882.00 g/mol
• Exact Mass: 881.39
• IUPAC Name: N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1nc2cccc(-c3ccc(CNc4ccc(OCc5ccc(-c6ccc(CNc7ccc(N8CCOCC8)nc7)cc6)n6nc(NC(=O)C7CC7)nc56)nc4)cc3)n2n1)C1CC1
• InChI: InChI=1S/C49H47N13O4/c63-46(35-12-13-35)56-48-54-43-3-1-2-40(61(43)58-48)33-8-4-31(5-9-33)27-51-39-18-21-44(53-29-39)66-30-37-16-19-41(62-45(37)55-49(59-62)57-47(64)36-14-15-36)34-10-6-32(7-11-34)26-50-38-17-20-42(52-28-38)60-22-24-65-25-23-60/h1-11,16-21,28-29,35-36,50-51H,12-15,22-27,30H2,(H,56,58,63)(H,57,59,64)
• InChIKey: SHNPMLIOBVWNBY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 190.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.00
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 91307920) is N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2cccc(-c3ccc(CNc4ccc(OCc5ccc(-c6ccc(CNc7ccc(N8CCOCC8)nc7)cc6)n6nc(NC(=O)C7CC7)nc56)nc4)cc3)n2n1)C1CC1.

What is the InChIKey of N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is SHNPMLIOBVWNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N13O4/c63-46(35-12-13-35)56-48-54-43-3-1-2-40(61(43)58-48)33-8-4-31(5-9-33)27-51-39-18-21-44(53-29-39)66-30-37-16-19-41(62-45(37)55-49(59-62)57-47(64)36-14-15-36)34-10-6-32(7-11-34)26-50-38-17-20-42(52-28-38)60-22-24-65-25-23-60/h1-11,16-21,28-29,35-36,50-51H,12-15,22-27,30H2,(H,56,58,63)(H,57,59,64).

What are the key properties of N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 882.00 g/mol, XLogP of 7.23, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[[6-[[2-(cyclopropanecarbonylamino)-5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]-3-pyridinyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91307920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).