6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole (PubChem CID 155194219) has the molecular formula C26H23ClF3N5O5S and a molecular weight of 610.01 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole.

Molecular Properties

Compound Name	6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole
PubChem CID	155194219
Molecular Formula	C26H23ClF3N5O5S
Molecular Weight	610.01 g/mol
Exact Mass	609.11
IUPAC Name	6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole
SMILES	COc1ncc(Cl)cc1N(c1ccc(F)c(-c2ccc3c(C(=O)NC4CCCCC4O)[nH]nc3c2F)c1F)S(=O)O
InChI	InChI=1S/C26H23ClF3N5O5S/c1-40-26-18(10-12(27)11-31-26)35(41(38)39)17-9-8-15(28)20(22(17)30)13-6-7-14-23(21(13)29)33-34-24(14)25(37)32-16-4-2-3-5-19(16)36/h6-11,16,19,36H,2-5H2,1H3,(H,32,37)(H,33,34)(H,38,39)
InChIKey	LNSXJJGJPOLICT-UHFFFAOYSA-N
XLogP	5.01
TPSA	140.67 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.01
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole?

The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole (CID 155194219) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole.

What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole?

The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole is COc1ncc(Cl)cc1N(c1ccc(F)c(-c2ccc3c(C(=O)NC4CCCCC4O)[nH]nc3c2F)c1F)S(=O)O.

What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole?

The InChIKey is LNSXJJGJPOLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O5S/c1-40-26-18(10-12(27)11-31-26)35(41(38)39)17-9-8-15(28)20(22(17)30)13-6-7-14-23(21(13)29)33-34-24(14)25(37)32-16-4-2-3-5-19(16)36/h6-11,16,19,36H,2-5H2,1H3,(H,32,37)(H,33,34)(H,38,39).

What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole?

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole has a molecular weight of 610.01 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 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)-sulfinoamino]-2,6-difluorophenyl]-7-fluoro-3-[(2-hydroxycyclohexyl)carbamoyl]-2H-indazole is sourced from PubChem (CID 155194219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).