N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide

C78H73N18O4+ — CID 90746892

About N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide

N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide (PubChem CID 90746892) has the molecular formula C78H73N18O4+ and a molecular weight of 1326.56 g/mol. Its IUPAC name is N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide
• PubChem CID: 90746892
• Molecular Formula: C78H73N18O4+
• Molecular Weight: 1326.56 g/mol
• Exact Mass: 1325.61
• IUPAC Name: N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide
• SMILES: CCC(C)C(N=c1[nH]cccc1-c1ccc(C(=O)NC2CC2c2ccc(-c3ccc(C(=O)N(C)[n+]4c(Nc5ccc6c(c5)CN(C5CC5)C6=O)nc5c(-c6ccc(OC)cc6)cccn54)cc3)c3nc(Nc4cnn(Cc5ccccc5)c4)nn23)cc1)Nc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C78H72N18O4/c1-5-49(2)70(82-59-42-80-91(47-59)44-50-14-8-6-9-15-50)86-71-63(18-12-38-79-71)52-20-24-55(25-21-52)74(97)85-68-41-67(68)69-37-36-65(73-87-77(89-95(69)73)83-60-43-81-92(48-60)45-51-16-10-7-11-17-51)53-22-26-56(27-23-53)75(98)90(3)96-78(84-58-30-35-66-57(40-58)46-93(76(66)99)61-31-32-61)88-72-64(19-13-39-94(72)96)54-28-33-62(100-4)34-29-54/h6-30,33-40,42-43,47-49,61,67-68,70,82H,5,31-32,41,44-46H2,1-4H3,(H3,79,83,85,86,89,97)/p+1
• InChIKey: SVFBCGIONJMCNU-UHFFFAOYSA-O
• XLogP: 12.18
• TPSA: 230.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.56
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide?

The IUPAC name of N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide (CID 90746892) is N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide.

What is the SMILES notation for N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide?

The canonical SMILES for N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide is CCC(C)C(N=c1[nH]cccc1-c1ccc(C(=O)NC2CC2c2ccc(-c3ccc(C(=O)N(C)[n+]4c(Nc5ccc6c(c5)CN(C5CC5)C6=O)nc5c(-c6ccc(OC)cc6)cccn54)cc3)c3nc(Nc4cnn(Cc5ccccc5)c4)nn23)cc1)Nc1cnn(Cc2ccccc2)c1.

What is the InChIKey of N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide?

The InChIKey is SVFBCGIONJMCNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H72N18O4/c1-5-49(2)70(82-59-42-80-91(47-59)44-50-14-8-6-9-15-50)86-71-63(18-12-38-79-71)52-20-24-55(25-21-52)74(97)85-68-41-67(68)69-37-36-65(73-87-77(89-95(69)73)83-60-43-81-92(48-60)45-51-16-10-7-11-17-51)53-22-26-56(27-23-53)75(98)90(3)96-78(84-58-30-35-66-57(40-58)46-93(76(66)99)61-31-32-61)88-72-64(19-13-39-94(72)96)54-28-33-62(100-4)34-29-54/h6-30,33-40,42-43,47-49,61,67-68,70,82H,5,31-32,41,44-46H2,1-4H3,(H3,79,83,85,86,89,97)/p+1.

What are the key properties of N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide?

N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide has a molecular weight of 1326.56 g/mol, XLogP of 12.18, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 90746892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).