N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide

C25H27F2N5O2 — CID 164611472

IUPACN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cccc(F)c1F
InChIInChI=1S/C25H27F2N5O2/c1-25(2)22-19(15-32(25)14-17-6-4-8-20(26)21(17)27)23(30-29-22)28-24(33)16-5-3-7-18(13-16)31-9-11-34-12-10-31/h3-8,13H,9-12,14-15H2,1-2H3,(H2,28,29,30,33)
InChIKeyLJGCZBAONSUGFQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.03
Rot. Bonds5

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

N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide (PubChem CID 164611472) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide
PubChem CID164611472
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cccc(F)c1F
InChIInChI=1S/C25H27F2N5O2/c1-25(2)22-19(15-32(25)14-17-6-4-8-20(26)21(17)27)23(30-29-22)28-24(33)16-5-3-7-18(13-16)31-9-11-34-12-10-31/h3-8,13H,9-12,14-15H2,1-2H3,(H2,28,29,30,33)
InChIKeyLJGCZBAONSUGFQ-UHFFFAOYSA-N
XLogP4.03
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide?
The IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide (CID 164611472) is N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide?
The canonical SMILES for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide is CC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cccc(F)c1F.
What is the InChIKey of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide?
The InChIKey is LJGCZBAONSUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-25(2)22-19(15-32(25)14-17-6-4-8-20(26)21(17)27)23(30-29-22)28-24(33)16-5-3-7-18(13-16)31-9-11-34-12-10-31/h3-8,13H,9-12,14-15H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide?
N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide has a molecular weight of 467.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-morpholin-4-ylbenzamide is sourced from PubChem (CID 164611472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).