6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide

C25H19ClF3N5O4S — CID 155193713

IUPAC6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide
SMILESC#CC(C)(C)NC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIInChI=1S/C25H19ClF3N5O4S/c1-5-25(2,3)31-23(35)22-14-7-6-13(19(28)21(14)32-33-22)18-15(27)8-9-16(20(18)29)34-39(36,37)17-10-12(26)11-30-24(17)38-4/h1,6-11,34H,2-4H3,(H,31,35)(H,32,33)
InChIKeyBRZGEKRIIGDAAG-UHFFFAOYSA-N
MW577.97 g/mol
LogP4.65
Rot. Bonds7

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide (PubChem CID 155193713) has the molecular formula C25H19ClF3N5O4S and a molecular weight of 577.97 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide
PubChem CID155193713
Molecular FormulaC25H19ClF3N5O4S
Molecular Weight577.97 g/mol
Exact Mass577.08
IUPAC Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide
SMILESC#CC(C)(C)NC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIInChI=1S/C25H19ClF3N5O4S/c1-5-25(2,3)31-23(35)22-14-7-6-13(19(28)21(14)32-33-22)18-15(27)8-9-16(20(18)29)34-39(36,37)17-10-12(26)11-30-24(17)38-4/h1,6-11,34H,2-4H3,(H,31,35)(H,32,33)
InChIKeyBRZGEKRIIGDAAG-UHFFFAOYSA-N
XLogP4.65
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.97
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide?
The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide (CID 155193713) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide.
What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide?
The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide is C#CC(C)(C)NC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12.
What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide?
The InChIKey is BRZGEKRIIGDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O4S/c1-5-25(2,3)31-23(35)22-14-7-6-13(19(28)21(14)32-33-22)18-15(27)8-9-16(20(18)29)34-39(36,37)17-10-12(26)11-30-24(17)38-4/h1,6-11,34H,2-4H3,(H,31,35)(H,32,33).
What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide?
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide has a molecular weight of 577.97 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-N-(2-methylbut-3-yn-2-yl)-2H-indazole-3-carboxamide is sourced from PubChem (CID 155193713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).