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

C24H21F3N6OS — CID 58178969

IUPAC(2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESN[C@@H](Cc1cscn1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H21F3N6OS/c25-15-3-1-14(2-4-15)22-23(30-16-5-6-18(26)19(27)9-16)33-8-7-32(11-21(33)31-22)24(34)20(28)10-17-12-35-13-29-17/h1-6,9,12-13,20,30H,7-8,10-11,28H2/t20-/m0/s1
InChIKeyQSQXAMQFYDIHAH-FQEVSTJZSA-N
MW498.53 g/mol
LogP4.08
Rot. Bonds6

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

(2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 58178969) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID58178969
Molecular FormulaC24H21F3N6OS
Molecular Weight498.53 g/mol
Exact Mass498.14
IUPAC Name(2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESN[C@@H](Cc1cscn1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H21F3N6OS/c25-15-3-1-14(2-4-15)22-23(30-16-5-6-18(26)19(27)9-16)33-8-7-32(11-21(33)31-22)24(34)20(28)10-17-12-35-13-29-17/h1-6,9,12-13,20,30H,7-8,10-11,28H2/t20-/m0/s1
InChIKeyQSQXAMQFYDIHAH-FQEVSTJZSA-N
XLogP4.08
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 58178969) is (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one is N[C@@H](Cc1cscn1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is QSQXAMQFYDIHAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F3N6OS/c25-15-3-1-14(2-4-15)22-23(30-16-5-6-18(26)19(27)9-16)33-8-7-32(11-21(33)31-22)24(34)20(28)10-17-12-35-13-29-17/h1-6,9,12-13,20,30H,7-8,10-11,28H2/t20-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
(2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 498.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 58178969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).