2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C22H21F4N5O — CID 58179088

IUPAC2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(N)C(F)(F)F)C3)cc1
InChIInChI=1S/C22H21F4N5O/c1-13-2-8-16(9-3-13)28-20-18(14-4-6-15(23)7-5-14)29-17-12-30(10-11-31(17)20)21(32)19(27)22(24,25)26/h2-9,19,28H,10-12,27H2,1H3
InChIKeyPWOAKGBXXXIDDX-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.97
Rot. Bonds4

About 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 58179088) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID58179088
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(N)C(F)(F)F)C3)cc1
InChIInChI=1S/C22H21F4N5O/c1-13-2-8-16(9-3-13)28-20-18(14-4-6-15(23)7-5-14)29-17-12-30(10-11-31(17)20)21(32)19(27)22(24,25)26/h2-9,19,28H,10-12,27H2,1H3
InChIKeyPWOAKGBXXXIDDX-UHFFFAOYSA-N
XLogP3.97
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 58179088) is 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(N)C(F)(F)F)C3)cc1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is PWOAKGBXXXIDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-13-2-8-16(9-3-13)28-20-18(14-4-6-15(23)7-5-14)29-17-12-30(10-11-31(17)20)21(32)19(27)22(24,25)26/h2-9,19,28H,10-12,27H2,1H3.
What are the key properties of 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 447.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 58179088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).