tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride

C64H63ClN14O6 — CID 159801742

About tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride

tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride (PubChem CID 159801742) has the molecular formula C64H63ClN14O6 and a molecular weight of 1159.75 g/mol. Its IUPAC name is tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
• PubChem CID: 159801742
• Molecular Formula: C64H63ClN14O6
• Molecular Weight: 1159.75 g/mol
• Exact Mass: 1158.47
• IUPAC Name: tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
• SMILES: CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1.Cl
• InChI: InChI=1S/C34H35N7O3.C30H27N7O3.ClH/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4;1-19-5-4-14-36(19)27-9-3-8-26(35-27)34-25-16-23(17-37-28(25)31-18-32-37)21-6-2-7-22(15-21)29(38)33-24-12-10-20(11-13-24)30(39)40;/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39);2-3,6-13,15-19H,4-5,14H2,1H3,(H,33,38)(H,34,35)(H,39,40);1H
• InChIKey: XVCJERUFPKEIJH-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 238.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.75
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride?

The IUPAC name of tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride (CID 159801742) is tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride is CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1.Cl.

What is the InChIKey of tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride?

The InChIKey is XVCJERUFPKEIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3.C30H27N7O3.ClH/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4;1-19-5-4-14-36(19)27-9-3-8-26(35-27)34-25-16-23(17-37-28(25)31-18-32-37)21-6-2-7-22(15-21)29(38)33-24-12-10-20(11-13-24)30(39)40;/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39);2-3,6-13,15-19H,4-5,14H2,1H3,(H,33,38)(H,34,35)(H,39,40);1H.

What are the key properties of tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride?

tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride has a molecular weight of 1159.75 g/mol, XLogP of 12.63, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 159801742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).