(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C23H20F4N4O — CID 16732416

IUPAC(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4F)c3)cc12
InChIInChI=1S/C23H20F4N4O/c1-13-20-8-14(3-5-22(20)31-30-13)16-7-19(11-29-10-16)32-12-18(28)6-15-2-4-17(9-21(15)24)23(25,26)27/h2-5,7-11,18H,6,12,28H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyARZSIDJLTVASAU-SFHVURJKSA-N
MW444.43 g/mol
LogP5.04
Rot. Bonds6

About (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16732416) has the molecular formula C23H20F4N4O and a molecular weight of 444.43 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16732416
Molecular FormulaC23H20F4N4O
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4F)c3)cc12
InChIInChI=1S/C23H20F4N4O/c1-13-20-8-14(3-5-22(20)31-30-13)16-7-19(11-29-10-16)32-12-18(28)6-15-2-4-17(9-21(15)24)23(25,26)27/h2-5,7-11,18H,6,12,28H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyARZSIDJLTVASAU-SFHVURJKSA-N
XLogP5.04
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

A-443654
CID 10172943
A-674563
CID 11314340
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
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 11327794
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
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-(3,5-dichlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731495
5-{5-[(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731496

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16732416) is (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4F)c3)cc12.
What is the InChIKey of (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is ARZSIDJLTVASAU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F4N4O/c1-13-20-8-14(3-5-22(20)31-30-13)16-7-19(11-29-10-16)32-12-18(28)6-15-2-4-17(9-21(15)24)23(25,26)27/h2-5,7-11,18H,6,12,28H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 444.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16732416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).