4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide

C23H22F2N6O2S — CID 156565605

IUPAC4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3n[nH]c4ccc(OC(C)c5c(F)cncc5F)cc34)cn2)CC1
InChIInChI=1S/C23H22F2N6O2S/c1-14(22-18(24)12-27-13-19(22)25)33-16-3-4-20-17(10-16)23(30-29-20)15-2-5-21(28-11-15)31-6-8-34(26,32)9-7-31/h2-5,10-14,26H,6-9H2,1H3,(H,29,30)
InChIKeyGDELGHCKNKINFD-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.30
Rot. Bonds5

About 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide

4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide (PubChem CID 156565605) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide
PubChem CID156565605
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3n[nH]c4ccc(OC(C)c5c(F)cncc5F)cc34)cn2)CC1
InChIInChI=1S/C23H22F2N6O2S/c1-14(22-18(24)12-27-13-19(22)25)33-16-3-4-20-17(10-16)23(30-29-20)15-2-5-21(28-11-15)31-6-8-34(26,32)9-7-31/h2-5,10-14,26H,6-9H2,1H3,(H,29,30)
InChIKeyGDELGHCKNKINFD-UHFFFAOYSA-N
XLogP4.30
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 171408692
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
8-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 174223254
1-imino-4-[5-[5-(1-pyrimidin-4-ylethoxy)-1H-indazol-3-yl]-2-pyridinyl]-1,4-thiazinane
CID 156577960
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647464
3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
CID 167155919
1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone
CID 171408881
7-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4,7-diazaspiro[2.5]octane-4-carboxamide
CID 174222829
(3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 176890273
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
CID 174223300
methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 174223266

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide (CID 156565605) is 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide is [H]N=S1(=O)CCN(c2ccc(-c3n[nH]c4ccc(OC(C)c5c(F)cncc5F)cc34)cn2)CC1.
What is the InChIKey of 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide?
The InChIKey is GDELGHCKNKINFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-14(22-18(24)12-27-13-19(22)25)33-16-3-4-20-17(10-16)23(30-29-20)15-2-5-21(28-11-15)31-6-8-34(26,32)9-7-31/h2-5,10-14,26H,6-9H2,1H3,(H,29,30).
What are the key properties of 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide?
4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide has a molecular weight of 484.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-imino-1,4-thiazinane 1-oxide is sourced from PubChem (CID 156565605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).