1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

C28H31F5N4O — CID 138692641

IUPAC1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C28H31F5N4O/c1-7-15-10-9-11-16(8-2)22(15)37-23(17-12-20(30)21(34)13-19(17)29)18-14-36(27(5,6)24(18)35-37)25(38)26(3,4)28(31,32)33/h9-13H,7-8,14,34H2,1-6H3
InChIKeyXHXYAULCCKJECX-UHFFFAOYSA-N
MW534.57 g/mol
LogP6.69
Rot. Bonds5

About 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (PubChem CID 138692641) has the molecular formula C28H31F5N4O and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
PubChem CID138692641
Molecular FormulaC28H31F5N4O
Molecular Weight534.57 g/mol
Exact Mass534.24
IUPAC Name1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C28H31F5N4O/c1-7-15-10-9-11-16(8-2)22(15)37-23(17-12-20(30)21(34)13-19(17)29)18-14-36(27(5,6)24(18)35-37)25(38)26(3,4)28(31,32)33/h9-13H,7-8,14,34H2,1-6H3
InChIKeyXHXYAULCCKJECX-UHFFFAOYSA-N
XLogP6.69
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (CID 138692641) is 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C.
What is the InChIKey of 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The InChIKey is XHXYAULCCKJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N4O/c1-7-15-10-9-11-16(8-2)22(15)37-23(17-12-20(30)21(34)13-19(17)29)18-14-36(27(5,6)24(18)35-37)25(38)26(3,4)28(31,32)33/h9-13H,7-8,14,34H2,1-6H3.
What are the key properties of 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one has a molecular weight of 534.57 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 138692641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).