(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine

C22H20Cl2N6O4S — CID 167291083

IUPAC(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCS(=O)(=O)N1CCOc2ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc21
InChIInChI=1S/C22H20Cl2N6O4S/c1-2-35(31,32)30-5-6-33-22-18(30)7-12(9-27-22)20-14-8-13(3-4-17(14)28-29-20)34-21(25)19-15(23)10-26-11-16(19)24/h3-4,7-11,21H,2,5-6,25H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyJOYKCOWNNRIIKN-NRFANRHFSA-N
MW535.41 g/mol
LogP3.91
Rot. Bonds6

About (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine

(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine (PubChem CID 167291083) has the molecular formula C22H20Cl2N6O4S and a molecular weight of 535.41 g/mol. Its IUPAC name is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine.

Molecular Properties

Compound Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
PubChem CID167291083
Molecular FormulaC22H20Cl2N6O4S
Molecular Weight535.41 g/mol
Exact Mass534.06
IUPAC Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCS(=O)(=O)N1CCOc2ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc21
InChIInChI=1S/C22H20Cl2N6O4S/c1-2-35(31,32)30-5-6-33-22-18(30)7-12(9-27-22)20-14-8-13(3-4-17(14)28-29-20)34-21(25)19-15(23)10-26-11-16(19)24/h3-4,7-11,21H,2,5-6,25H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyJOYKCOWNNRIIKN-NRFANRHFSA-N
XLogP3.91
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine with MolForge

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Related Compounds

[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 167290796
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[2-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174338947
7-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 166462287
8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174339032
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167290800

Frequently Asked Questions

What is the IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine?
The IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine (CID 167291083) is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine.
What is the SMILES notation for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine?
The canonical SMILES for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine is CCS(=O)(=O)N1CCOc2ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc21.
What is the InChIKey of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine?
The InChIKey is JOYKCOWNNRIIKN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4S/c1-2-35(31,32)30-5-6-33-22-18(30)7-12(9-27-22)20-14-8-13(3-4-17(14)28-29-20)34-21(25)19-15(23)10-26-11-16(19)24/h3-4,7-11,21H,2,5-6,25H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine?
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine has a molecular weight of 535.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine is sourced from PubChem (CID 167291083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).