[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C31H32FN5O3 — CID 24765994

IUPAC[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(Cc1ccccc1)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C31H32FN5O3/c1-31(2)27-25(28(35-34-27)33-29(38)23-14-16-24(32)17-15-23)19-37(31)30(39)40-26(22-12-8-5-9-13-22)20-36(3)18-21-10-6-4-7-11-21/h4-17,26H,18-20H2,1-3H3,(H2,33,34,35,38)/t26-/m1/s1
InChIKeyDOLOONAFWAGOHL-AREMUKBSSA-N
MW541.63 g/mol
LogP5.86
Rot. Bonds8

About [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765994) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID24765994
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(Cc1ccccc1)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C31H32FN5O3/c1-31(2)27-25(28(35-34-27)33-29(38)23-14-16-24(32)17-15-23)19-37(31)30(39)40-26(22-12-8-5-9-13-22)20-36(3)18-21-10-6-4-7-11-21/h4-17,26H,18-20H2,1-3H3,(H2,33,34,35,38)/t26-/m1/s1
InChIKeyDOLOONAFWAGOHL-AREMUKBSSA-N
XLogP5.86
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

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CID 11994441
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523203
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523708
(S)-2-(Dimethylamino)-1-phenylethyl 3-(4-fluorobenzamido)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CID 16202256
N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 21874004
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-4,6-dihydro-6,6-dimethyl-, (1S)-2-(dimethylamino)-1-phenylethyl ester
CID 24765998
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523680
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523705
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CID 57523706
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CID 57523707
benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654868

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765994) is [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(Cc1ccccc1)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is DOLOONAFWAGOHL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-31(2)27-25(28(35-34-27)33-29(38)23-14-16-24(32)17-15-23)19-37(31)30(39)40-26(22-12-8-5-9-13-22)20-36(3)18-21-10-6-4-7-11-21/h4-17,26H,18-20H2,1-3H3,(H2,33,34,35,38)/t26-/m1/s1.
What are the key properties of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).