[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C21H18F3N5O2 — CID 71712124

IUPAC[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)17-6-5-14(9-26-17)18-19(25)27-10-16(28-18)12-1-3-13(4-2-12)20(31)29-8-7-15(30)11-29/h1-6,9-10,15,30H,7-8,11H2,(H2,25,27)
InChIKeySXLQIWVYFPJURZ-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.01
Rot. Bonds3

About [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 71712124) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID71712124
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)17-6-5-14(9-26-17)18-19(25)27-10-16(28-18)12-1-3-13(4-2-12)20(31)29-8-7-15(30)11-29/h1-6,9-10,15,30H,7-8,11H2,(H2,25,27)
InChIKeySXLQIWVYFPJURZ-UHFFFAOYSA-N
XLogP3.01
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 71712124) is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is SXLQIWVYFPJURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)17-6-5-14(9-26-17)18-19(25)27-10-16(28-18)12-1-3-13(4-2-12)20(31)29-8-7-15(30)11-29/h1-6,9-10,15,30H,7-8,11H2,(H2,25,27).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 429.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 71712124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).