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

C21H19F3N6O — CID 71712192

IUPAC(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)17-6-5-14(9-27-17)18-19(26)28-10-16(29-18)12-1-3-13(4-2-12)20(31)30-8-7-15(25)11-30/h1-6,9-10,15H,7-8,11,25H2,(H2,26,28)
InChIKeyATFCGTCYACZEPJ-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.98
Rot. Bonds3

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

(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone (PubChem CID 71712192) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone
PubChem CID71712192
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)17-6-5-14(9-27-17)18-19(26)28-10-16(29-18)12-1-3-13(4-2-12)20(31)30-8-7-15(25)11-30/h1-6,9-10,15H,7-8,11,25H2,(H2,26,28)
InChIKeyATFCGTCYACZEPJ-UHFFFAOYSA-N
XLogP2.98
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone (CID 71712192) is (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone?
The InChIKey is ATFCGTCYACZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)17-6-5-14(9-27-17)18-19(26)28-10-16(29-18)12-1-3-13(4-2-12)20(31)30-8-7-15(25)11-30/h1-6,9-10,15H,7-8,11,25H2,(H2,26,28).
What are the key properties of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone?
(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone has a molecular weight of 428.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]methanone is sourced from PubChem (CID 71712192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).