N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C27H40FN5O3Si — CID 140817107

IUPACN-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC(C)(CO)C(NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H40FN5O3Si/c1-25(2,16-34)20(17-9-11-18(28)12-10-17)29-24(36)33-15-19-21(26(33,3)4)31-32-22(19)30-23(35)27(13-8-14-27)37(5,6)7/h9-12,20,34H,8,13-16H2,1-7H3,(H,29,36)(H2,30,31,32,35)
InChIKeyAIYGGQPTCHNSKV-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.27
Rot. Bonds7

About N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 140817107) has the molecular formula C27H40FN5O3Si and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID140817107
Molecular FormulaC27H40FN5O3Si
Molecular Weight529.73 g/mol
Exact Mass529.29
IUPAC NameN-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC(C)(CO)C(NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H40FN5O3Si/c1-25(2,16-34)20(17-9-11-18(28)12-10-17)29-24(36)33-15-19-21(26(33,3)4)31-32-22(19)30-23(35)27(13-8-14-27)37(5,6)7/h9-12,20,34H,8,13-16H2,1-7H3,(H,29,36)(H2,30,31,32,35)
InChIKeyAIYGGQPTCHNSKV-UHFFFAOYSA-N
XLogP5.27
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 140817107) is N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC(C)(CO)C(NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is AIYGGQPTCHNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3Si/c1-25(2,16-34)20(17-9-11-18(28)12-10-17)29-24(36)33-15-19-21(26(33,3)4)31-32-22(19)30-23(35)27(13-8-14-27)37(5,6)7/h9-12,20,34H,8,13-16H2,1-7H3,(H,29,36)(H2,30,31,32,35).
What are the key properties of N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-hydroxy-2,2-dimethylpropyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 140817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).