4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid

C32H30ClF4N5O6S2 — CID 155059212

About 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid

4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid (PubChem CID 155059212) has the molecular formula C32H30ClF4N5O6S2 and a molecular weight of 756.20 g/mol. Its IUPAC name is 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid
• PubChem CID: 155059212
• Molecular Formula: C32H30ClF4N5O6S2
• Molecular Weight: 756.20 g/mol
• Exact Mass: 755.13
• IUPAC Name: 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)CS(=O)O
• InChI: InChI=1S/C32H30ClF4N5O6S2/c1-32(2,16-49(45)46)10-9-20-3-6-22(28(38-20)25(39-31(43)44)13-17-11-18(34)14-19(35)12-17)23-7-8-24(33)27-29(23)42(15-26(36)37)40-30(27)41-50(47,48)21-4-5-21/h3,6-8,11-12,14,21,25-26,39H,4-5,13,15-16H2,1-2H3,(H,40,41)(H,43,44)(H,45,46)/t25-/m0/s1
• InChIKey: DFOXXYSPPAQZOL-VWLOTQADSA-N
• XLogP: 6.35
• TPSA: 163.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.20
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid?

The IUPAC name of 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid (CID 155059212) is 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid.

What is the SMILES notation for 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid?

The canonical SMILES for 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)CS(=O)O.

What is the InChIKey of 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid?

The InChIKey is DFOXXYSPPAQZOL-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30ClF4N5O6S2/c1-32(2,16-49(45)46)10-9-20-3-6-22(28(38-20)25(39-31(43)44)13-17-11-18(34)14-19(35)12-17)23-7-8-24(33)27-29(23)42(15-26(36)37)40-30(27)41-50(47,48)21-4-5-21/h3,6-8,11-12,14,21,25-26,39H,4-5,13,15-16H2,1-2H3,(H,40,41)(H,43,44)(H,45,46)/t25-/m0/s1.

What are the key properties of 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid?

4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid has a molecular weight of 756.20 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-(carboxyamino)-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-2-pyridinyl]-2,2-dimethylbut-3-yne-1-sulfinic acid is sourced from PubChem (CID 155059212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).