6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole

C25H17ClF3N6O4S- — CID 155195164

IUPAC6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole
SMILESCOc1ncc(Cl)cc1N(c1ccc(F)c(-c2ccc3c(C(=O)NC(C#N)C4CC4)[nH]nc3c2F)c1F)S(=O)[O-]
InChIInChI=1S/C25H18ClF3N6O4S/c1-39-25-18(8-12(26)10-31-25)35(40(37)38)17-7-6-15(27)19(21(17)29)13-4-5-14-22(20(13)28)33-34-23(14)24(36)32-16(9-30)11-2-3-11/h4-8,10-11,16H,2-3H2,1H3,(H,32,36)(H,33,34)(H,37,38)/p-1
InChIKeyCGKMGYHNYYCDDS-UHFFFAOYSA-M
MW589.96 g/mol
LogP4.67
Rot. Bonds8

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole (PubChem CID 155195164) has the molecular formula C25H17ClF3N6O4S- and a molecular weight of 589.96 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole.

Molecular Properties

Compound Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole
PubChem CID155195164
Molecular FormulaC25H17ClF3N6O4S-
Molecular Weight589.96 g/mol
Exact Mass589.07
IUPAC Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole
SMILESCOc1ncc(Cl)cc1N(c1ccc(F)c(-c2ccc3c(C(=O)NC(C#N)C4CC4)[nH]nc3c2F)c1F)S(=O)[O-]
InChIInChI=1S/C25H18ClF3N6O4S/c1-39-25-18(8-12(26)10-31-25)35(40(37)38)17-7-6-15(27)19(21(17)29)13-4-5-14-22(20(13)28)33-34-23(14)24(36)32-16(9-30)11-2-3-11/h4-8,10-11,16H,2-3H2,1H3,(H,32,36)(H,33,34)(H,37,38)/p-1
InChIKeyCGKMGYHNYYCDDS-UHFFFAOYSA-M
XLogP4.67
TPSA147.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.96
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole?
The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole (CID 155195164) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole.
What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole?
The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole is COc1ncc(Cl)cc1N(c1ccc(F)c(-c2ccc3c(C(=O)NC(C#N)C4CC4)[nH]nc3c2F)c1F)S(=O)[O-].
What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole?
The InChIKey is CGKMGYHNYYCDDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18ClF3N6O4S/c1-39-25-18(8-12(26)10-31-25)35(40(37)38)17-7-6-15(27)19(21(17)29)13-4-5-14-22(20(13)28)33-34-23(14)24(36)32-16(9-30)11-2-3-11/h4-8,10-11,16H,2-3H2,1H3,(H,32,36)(H,33,34)(H,37,38)/p-1.
What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole?
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole has a molecular weight of 589.96 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]-3-[[cyano(cyclopropyl)methyl]carbamoyl]-7-fluoro-2H-indazole is sourced from PubChem (CID 155195164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).