N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide

C23H22F2N4O3 — CID 24948258

IUPACN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2c(F)cccc2F)C3(C)C)cc1
InChIInChI=1S/C23H22F2N4O3/c1-23(2)20-16(12-29(23)19(30)11-15-17(24)5-4-6-18(15)25)21(28-27-20)26-22(31)13-7-9-14(32-3)10-8-13/h4-10H,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyMTVSLQSTMRZPNP-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.77
Rot. Bonds5

About N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (PubChem CID 24948258) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
PubChem CID24948258
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2c(F)cccc2F)C3(C)C)cc1
InChIInChI=1S/C23H22F2N4O3/c1-23(2)20-16(12-29(23)19(30)11-15-17(24)5-4-6-18(15)25)21(28-27-20)26-22(31)13-7-9-14(32-3)10-8-13/h4-10H,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyMTVSLQSTMRZPNP-UHFFFAOYSA-N
XLogP3.77
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (CID 24948258) is N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2c(F)cccc2F)C3(C)C)cc1.
What is the InChIKey of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
The InChIKey is MTVSLQSTMRZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-23(2)20-16(12-29(23)19(30)11-15-17(24)5-4-6-18(15)25)21(28-27-20)26-22(31)13-7-9-14(32-3)10-8-13/h4-10H,11-12H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide has a molecular weight of 440.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 24948258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).