ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C30H34F2N6O4 — CID 67237062

IUPACethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)cc1)CN(C(=O)Cc1c(F)cccc1F)C2(C)C
InChIInChI=1S/C30H34F2N6O4/c1-5-42-29(41)38-27(33-28(40)19-9-11-20(12-10-19)36-15-13-35(4)14-16-36)22-18-37(30(2,3)26(22)34-38)25(39)17-21-23(31)7-6-8-24(21)32/h6-12H,5,13-18H2,1-4H3,(H,33,40)
InChIKeyVOUNDWZSSXKBPE-UHFFFAOYSA-N
MW580.64 g/mol
LogP3.99
Rot. Bonds6

About ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 67237062) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID67237062
Molecular FormulaC30H34F2N6O4
Molecular Weight580.64 g/mol
Exact Mass580.26
IUPAC Nameethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)cc1)CN(C(=O)Cc1c(F)cccc1F)C2(C)C
InChIInChI=1S/C30H34F2N6O4/c1-5-42-29(41)38-27(33-28(40)19-9-11-20(12-10-19)36-15-13-35(4)14-16-36)22-18-37(30(2,3)26(22)34-38)25(39)17-21-23(31)7-6-8-24(21)32/h6-12H,5,13-18H2,1-4H3,(H,33,40)
InChIKeyVOUNDWZSSXKBPE-UHFFFAOYSA-N
XLogP3.99
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate with MolForge

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Related Compounds

5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 68989603
N-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24946777
ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 140882986
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159256027
hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 44519303
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
CID 24948073
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947700
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
CID 24948260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 67237062) is ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)cc1)CN(C(=O)Cc1c(F)cccc1F)C2(C)C.
What is the InChIKey of ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is VOUNDWZSSXKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-5-42-29(41)38-27(33-28(40)19-9-11-20(12-10-19)36-15-13-35(4)14-16-36)22-18-37(30(2,3)26(22)34-38)25(39)17-21-23(31)7-6-8-24(21)32/h6-12H,5,13-18H2,1-4H3,(H,33,40).
What are the key properties of ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 67237062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).