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

C22H19F3N4O2 — CID 71712053

IUPAC[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)16-7-5-14(6-8-16)19-20(26)27-11-18(28-19)13-1-3-15(4-2-13)21(31)29-10-9-17(30)12-29/h1-8,11,17,30H,9-10,12H2,(H2,26,27)
InChIKeyQRCMCFJPTPLCCR-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.62
Rot. Bonds3

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

[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 71712053) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID71712053
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)16-7-5-14(6-8-16)19-20(26)27-11-18(28-19)13-1-3-15(4-2-13)21(31)29-10-9-17(30)12-29/h1-8,11,17,30H,9-10,12H2,(H2,26,27)
InChIKeyQRCMCFJPTPLCCR-UHFFFAOYSA-N
XLogP3.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71711915
CID 71711915
CID 45268527
CID 45268527
CID 45273623
CID 45273623
CID 52937459
CID 52937459
CID 57392648
CID 57392648
CID 57401331
CID 57401331
CID 71711843
CID 71711843
CID 71711844
CID 71711844
CID 71711913
CID 71711913
CID 71711914
CID 71711914
CID 71711917
CID 71711917
CID 71711983
CID 71711983

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 71712053) is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(O)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is QRCMCFJPTPLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)16-7-5-14(6-8-16)19-20(26)27-11-18(28-19)13-1-3-15(4-2-13)21(31)29-10-9-17(30)12-29/h1-8,11,17,30H,9-10,12H2,(H2,26,27).
What are the key properties of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 428.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 71712053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).