(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C26H28FN5O3 — CID 66941820

IUPAC(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN1CCC(OC(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)(c2ccccc2)C1
InChIInChI=1S/C26H28FN5O3/c1-25(2)21-20(22(30-29-21)28-23(33)17-9-11-19(27)12-10-17)15-32(25)24(34)35-26(13-14-31(3)16-26)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,28,29,30,33)
InChIKeyNTBOVWBIHWCSRQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.22
Rot. Bonds4

About (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 66941820) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID66941820
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN1CCC(OC(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)(c2ccccc2)C1
InChIInChI=1S/C26H28FN5O3/c1-25(2)21-20(22(30-29-21)28-23(33)17-9-11-19(27)12-10-17)15-32(25)24(34)35-26(13-14-31(3)16-26)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,28,29,30,33)
InChIKeyNTBOVWBIHWCSRQ-UHFFFAOYSA-N
XLogP4.22
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015604
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947511
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
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-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 46228562
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
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
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
[2-(dimethylamino)-1-(2-fluorocyclohepta-1,4,6-trien-1-yl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492441
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947513

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 66941820) is (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN1CCC(OC(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)(c2ccccc2)C1.
What is the InChIKey of (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is NTBOVWBIHWCSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-25(2)21-20(22(30-29-21)28-23(33)17-9-11-19(27)12-10-17)15-32(25)24(34)35-26(13-14-31(3)16-26)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,28,29,30,33).
What are the key properties of (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 66941820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).