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

C22H20F3N5O — CID 71712123

IUPAC(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-7-5-14(6-8-16)19-20(27)28-11-18(29-19)13-1-3-15(4-2-13)21(31)30-10-9-17(26)12-30/h1-8,11,17H,9-10,12,26H2,(H2,27,28)
InChIKeyIFSRLALWNRZNIR-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.58
Rot. Bonds3

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

(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone (PubChem CID 71712123) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
PubChem CID71712123
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-7-5-14(6-8-16)19-20(27)28-11-18(29-19)13-1-3-15(4-2-13)21(31)30-10-9-17(26)12-30/h1-8,11,17H,9-10,12,26H2,(H2,27,28)
InChIKeyIFSRLALWNRZNIR-UHFFFAOYSA-N
XLogP3.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone (CID 71712123) is (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone?
The InChIKey is IFSRLALWNRZNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)16-7-5-14(6-8-16)19-20(27)28-11-18(29-19)13-1-3-15(4-2-13)21(31)30-10-9-17(26)12-30/h1-8,11,17H,9-10,12,26H2,(H2,27,28).
What are the key properties of (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone?
(3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone has a molecular weight of 427.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone is sourced from PubChem (CID 71712123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).