2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

C25H34F2N6O3 — CID 66739058

IUPAC2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)C[C@H]1CCO
InChIInChI=1S/C25H34F2N6O3/c1-5-9-31-12-15(2)32(13-17(31)8-10-34)24(36)33-14-19-21(25(33,3)4)29-30-22(19)28-23(35)18-7-6-16(26)11-20(18)27/h6-7,11,15,17,34H,5,8-10,12-14H2,1-4H3,(H2,28,29,30,35)/t15-,17+/m0/s1
InChIKeyAYUWDHABSXRRLL-DOTOQJQBSA-N
MW504.58 g/mol
LogP3.28
Rot. Bonds6

About 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 66739058) has the molecular formula C25H34F2N6O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID66739058
Molecular FormulaC25H34F2N6O3
Molecular Weight504.58 g/mol
Exact Mass504.27
IUPAC Name2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)C[C@H]1CCO
InChIInChI=1S/C25H34F2N6O3/c1-5-9-31-12-15(2)32(13-17(31)8-10-34)24(36)33-14-19-21(25(33,3)4)29-30-22(19)28-23(35)18-7-6-16(26)11-20(18)27/h6-7,11,15,17,34H,5,8-10,12-14H2,1-4H3,(H2,28,29,30,35)/t15-,17+/m0/s1
InChIKeyAYUWDHABSXRRLL-DOTOQJQBSA-N
XLogP3.28
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 66739058) is 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)C[C@H]1CCO.
What is the InChIKey of 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is AYUWDHABSXRRLL-DOTOQJQBSA-N. The full InChI is InChI=1S/C25H34F2N6O3/c1-5-9-31-12-15(2)32(13-17(31)8-10-34)24(36)33-14-19-21(25(33,3)4)29-30-22(19)28-23(35)18-7-6-16(26)11-20(18)27/h6-7,11,15,17,34H,5,8-10,12-14H2,1-4H3,(H2,28,29,30,35)/t15-,17+/m0/s1.
What are the key properties of 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 504.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 66739058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).