N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide

C29H36F2N6O5S — CID 67009372

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCOc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC2CCOCC2)c1
InChIInChI=1S/C29H36F2N6O5S/c1-29(2)26-24(17-37(29)43(39,40)22-14-18(30)13-19(31)15-22)27(35-34-26)33-28(38)23-6-5-21(42-12-9-36(3)4)16-25(23)32-20-7-10-41-11-8-20/h5-6,13-16,20,32H,7-12,17H2,1-4H3,(H2,33,34,35,38)
InChIKeyMWRFKOXWGMNWGC-UHFFFAOYSA-N
MW618.71 g/mol
LogP3.91
Rot. Bonds10

About N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide (PubChem CID 67009372) has the molecular formula C29H36F2N6O5S and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
PubChem CID67009372
Molecular FormulaC29H36F2N6O5S
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCOc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC2CCOCC2)c1
InChIInChI=1S/C29H36F2N6O5S/c1-29(2)26-24(17-37(29)43(39,40)22-14-18(30)13-19(31)15-22)27(35-34-26)33-28(38)23-6-5-21(42-12-9-36(3)4)16-25(23)32-20-7-10-41-11-8-20/h5-6,13-16,20,32H,7-12,17H2,1-4H3,(H2,33,34,35,38)
InChIKeyMWRFKOXWGMNWGC-UHFFFAOYSA-N
XLogP3.91
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide (CID 67009372) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide is CN(C)CCOc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC2CCOCC2)c1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The InChIKey is MWRFKOXWGMNWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O5S/c1-29(2)26-24(17-37(29)43(39,40)22-14-18(30)13-19(31)15-22)27(35-34-26)33-28(38)23-6-5-21(42-12-9-36(3)4)16-25(23)32-20-7-10-41-11-8-20/h5-6,13-16,20,32H,7-12,17H2,1-4H3,(H2,33,34,35,38).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide has a molecular weight of 618.71 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 67009372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).