2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one

C25H30F3N3O3 — CID 162544382

IUPAC2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(C)(F)F)cn2C(C)(C)CN3C)c(F)c1
InChIInChI=1S/C25H30F3N3O3/c1-23(2)15-29(4)25(20-12-16(14-31(20)23)21(32)24(3,27)28)8-10-30(11-9-25)22(33)18-7-6-17(34-5)13-19(18)26/h6-7,12-14H,8-11,15H2,1-5H3
InChIKeyXSACOXGTHOLGGK-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.29
Rot. Bonds4

About 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one

2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one (PubChem CID 162544382) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one
PubChem CID162544382
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(C)(F)F)cn2C(C)(C)CN3C)c(F)c1
InChIInChI=1S/C25H30F3N3O3/c1-23(2)15-29(4)25(20-12-16(14-31(20)23)21(32)24(3,27)28)8-10-30(11-9-25)22(33)18-7-6-17(34-5)13-19(18)26/h6-7,12-14H,8-11,15H2,1-5H3
InChIKeyXSACOXGTHOLGGK-UHFFFAOYSA-N
XLogP4.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one with MolForge

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619
(2-fluoro-4-methoxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392243
(2-fluoro-4-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 102883842
[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885135
(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 55653073
(3-amino-3-ethylazetidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102885380
(2-amino-4-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115413606
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889
(2-hydroxy-4-methoxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63619887
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one (CID 162544382) is 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one is COc1ccc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(C)(F)F)cn2C(C)(C)CN3C)c(F)c1.
What is the InChIKey of 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one?
The InChIKey is XSACOXGTHOLGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-23(2)15-29(4)25(20-12-16(14-31(20)23)21(32)24(3,27)28)8-10-30(11-9-25)22(33)18-7-6-17(34-5)13-19(18)26/h6-7,12-14H,8-11,15H2,1-5H3.
What are the key properties of 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one?
2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one has a molecular weight of 477.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one is sourced from PubChem (CID 162544382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).