6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide

C25H20F3N5O5S — CID 167610209

IUPAC6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Cc1ccc(C#N)c(-c2ccc3c(C(=O)NCCCO)[nH]nc3c2F)c1F
InChIInChI=1S/C25H20F3N5O5S/c1-38-25-18(9-15(26)11-31-25)39(36,37)12-14-4-3-13(10-29)19(20(14)27)16-5-6-17-22(21(16)28)32-33-23(17)24(35)30-7-2-8-34/h3-6,9,11,34H,2,7-8,12H2,1H3,(H,30,35)(H,32,33)
InChIKeyKXYOQFJGGJRNEU-UHFFFAOYSA-N
MW559.53 g/mol
LogP3.01
Rot. Bonds9

About 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide

6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide (PubChem CID 167610209) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
PubChem CID167610209
Molecular FormulaC25H20F3N5O5S
Molecular Weight559.53 g/mol
Exact Mass559.11
IUPAC Name6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Cc1ccc(C#N)c(-c2ccc3c(C(=O)NCCCO)[nH]nc3c2F)c1F
InChIInChI=1S/C25H20F3N5O5S/c1-38-25-18(9-15(26)11-31-25)39(36,37)12-14-4-3-13(10-29)19(20(14)27)16-5-6-17-22(21(16)28)32-33-23(17)24(35)30-7-2-8-34/h3-6,9,11,34H,2,7-8,12H2,1H3,(H,30,35)(H,32,33)
InChIKeyKXYOQFJGGJRNEU-UHFFFAOYSA-N
XLogP3.01
TPSA158.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?
The IUPAC name of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide (CID 167610209) is 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide.
What is the SMILES notation for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?
The canonical SMILES for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide is COc1ncc(F)cc1S(=O)(=O)Cc1ccc(C#N)c(-c2ccc3c(C(=O)NCCCO)[nH]nc3c2F)c1F.
What is the InChIKey of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?
The InChIKey is KXYOQFJGGJRNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c1-38-25-18(9-15(26)11-31-25)39(36,37)12-14-4-3-13(10-29)19(20(14)27)16-5-6-17-22(21(16)28)32-33-23(17)24(35)30-7-2-8-34/h3-6,9,11,34H,2,7-8,12H2,1H3,(H,30,35)(H,32,33).
What are the key properties of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?
6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide is sourced from PubChem (CID 167610209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).