(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine

C20H14ClF4N5 — CID 174236125

IUPAC(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine
SMILESN[C@](Cl)(Cc1ncccc1F)c1ncccc1-n1ncc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF4N5/c21-19(26,10-15-14(22)3-1-7-27-15)18-17(4-2-8-28-18)30-16-6-5-13(20(23,24)25)9-12(16)11-29-30/h1-9,11H,10,26H2/t19-/m1/s1
InChIKeyIBBAMWDUSJXQDL-LJQANCHMSA-N
MW435.81 g/mol
LogP4.57
Rot. Bonds4

About (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine

(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine (PubChem CID 174236125) has the molecular formula C20H14ClF4N5 and a molecular weight of 435.81 g/mol. Its IUPAC name is (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine
PubChem CID174236125
Molecular FormulaC20H14ClF4N5
Molecular Weight435.81 g/mol
Exact Mass435.09
IUPAC Name(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine
SMILESN[C@](Cl)(Cc1ncccc1F)c1ncccc1-n1ncc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF4N5/c21-19(26,10-15-14(22)3-1-7-27-15)18-17(4-2-8-28-18)30-16-6-5-13(20(23,24)25)9-12(16)11-29-30/h1-9,11H,10,26H2/t19-/m1/s1
InChIKeyIBBAMWDUSJXQDL-LJQANCHMSA-N
XLogP4.57
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-4-(trifluoromethyl)phenyl]indazol-6-amine
CID 107303945
(1S)-1-[3-(5-chloroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 171595341
1-[4-(trifluoromethyl)phenyl]indazol-5-amine
CID 83414547
(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine
CID 171595339
2-amino-3-(3-fluoro-2-pyridinyl)-2-methylpropanoic acid
CID 130039671
2-indazol-1-yl-5-(trifluoromethyl)benzonitrile
CID 62140935
[3-(4-chloro-2-fluorophenyl)-1,1,1-trifluoro-2-(1-phenylindazol-5-yl)propan-2-yl]oxidanium
CID 143372233
(1S)-2-(3-fluoro-2-pyridinyl)-1-[3-[3-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine
CID 171595344
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
(2-fluoro-6-indazol-1-ylphenyl)methanamine
CID 79517639
7-(trifluoromethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]quinazoline-2,4-dione
CID 154929330
3-fluoro-2-(trichloromethyl)pyridine
CID 150537766

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine (CID 174236125) is (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine is N[C@](Cl)(Cc1ncccc1F)c1ncccc1-n1ncc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine?
The InChIKey is IBBAMWDUSJXQDL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H14ClF4N5/c21-19(26,10-15-14(22)3-1-7-27-15)18-17(4-2-8-28-18)30-16-6-5-13(20(23,24)25)9-12(16)11-29-30/h1-9,11H,10,26H2/t19-/m1/s1.
What are the key properties of (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine?
(1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine has a molecular weight of 435.81 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-2-(3-fluoro-2-pyridinyl)-1-[3-[5-(trifluoromethyl)indazol-1-yl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 174236125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).