(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine

C21H19F3N6 — CID 118663948

IUPAC(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cncc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C21H19F3N6/c1-2-4-15(25)17-6-3-5-16(28-17)13-7-8-14-10-27-30(18(14)9-13)20-12-26-11-19(29-20)21(22,23)24/h3,5-12,15H,2,4,25H2,1H3/t15-/m0/s1
InChIKeyDIBVQEJIUYJFFY-HNNXBMFYSA-N
MW412.42 g/mol
LogP4.70
Rot. Bonds5

About (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine

(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (PubChem CID 118663948) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
PubChem CID118663948
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC Name(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cncc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C21H19F3N6/c1-2-4-15(25)17-6-3-5-16(28-17)13-7-8-14-10-27-30(18(14)9-13)20-12-26-11-19(29-20)21(22,23)24/h3,5-12,15H,2,4,25H2,1H3/t15-/m0/s1
InChIKeyDIBVQEJIUYJFFY-HNNXBMFYSA-N
XLogP4.70
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The IUPAC name of (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (CID 118663948) is (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is CCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cncc(C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The InChIKey is DIBVQEJIUYJFFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-2-4-15(25)17-6-3-5-16(28-17)13-7-8-14-10-27-30(18(14)9-13)20-12-26-11-19(29-20)21(22,23)24/h3,5-12,15H,2,4,25H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
(1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine has a molecular weight of 412.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[6-(trifluoromethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 118663948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).