(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine

C24H20F4N4O3 — CID 16732419

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12
InChIInChI=1S/C24H20F4N4O3/c1-13-19-9-15(3-4-20(19)32-31-13)16-8-18(11-30-10-16)33-12-17(29)6-14-2-5-21-22(7-14)35-24(27,28)23(25,26)34-21/h2-5,7-11,17H,6,12,29H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyXGYHYTSMABCFHU-KRWDZBQOSA-N
MW488.44 g/mol
LogP4.84
Rot. Bonds6

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine (PubChem CID 16732419) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine
PubChem CID16732419
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12
InChIInChI=1S/C24H20F4N4O3/c1-13-19-9-15(3-4-20(19)32-31-13)16-8-18(11-30-10-16)33-12-17(29)6-14-2-5-21-22(7-14)35-24(27,28)23(25,26)34-21/h2-5,7-11,17H,6,12,29H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyXGYHYTSMABCFHU-KRWDZBQOSA-N
XLogP4.84
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine with MolForge

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Related Compounds

A-443654
CID 10172943
A-674563
CID 11314340
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CID 11610553
5-{5-[(2S)-2-amino-3-(3-iodophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733025
3-Pyridin-4-YL-2,4-dihydro-indeno(1,2-.C.) pyrazole
CID 16122642
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
CID 44141871
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 11327794
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
5-{5-[(2S)-2-amino-3-(2-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 10475646
5-{5-[(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731496
5-{5-[(2S)-2-amino-3-(4-bromo-3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731497
5-{5-[(2S)-2-amino-3-(2-bromo-4,6-difluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731498

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine (CID 16732419) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine?
The InChIKey is XGYHYTSMABCFHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-13-19-9-15(3-4-20(19)32-31-13)16-8-18(11-30-10-16)33-12-17(29)6-14-2-5-21-22(7-14)35-24(27,28)23(25,26)34-21/h2-5,7-11,17H,6,12,29H2,1H3,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine has a molecular weight of 488.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine is sourced from PubChem (CID 16732419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).