(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

CID 10172943
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CID 16122642
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CID 11327794
CID 11327794
CID 16040274
CID 16040274
CID 23647380
CID 23647380
CID 23647431
CID 23647431
CID 10126464
CID 10126464
CID 10475646
CID 10475646
CID 16731495
CID 16731495
CID 16731496
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).