(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

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

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Related Compounds

Asp-5854
CID 24810000
N-(5-amino-2-pyridinyl)-4-trifluoromethylbenzamide
CID 24752865
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
N-{3-[4-(3-Azido-phenyl)-5-pyridin-4-yl-imidazol-1-yl]-propyl}-4-iodo-benzamide
CID 44404442
N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67974488
PF-06372222
CID 68178630
Pyrrolo-pyrimidone, 18
CID 135524108
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802

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).