4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

C21H27FN6O3 — CID 46228531

IUPAC4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C21H27FN6O3/c1-21(2)17-16(13-28(21)20(31)27-9-7-26(8-10-27)11-12-29)18(25-24-17)23-19(30)14-3-5-15(22)6-4-14/h3-6,29H,7-13H2,1-2H3,(H2,23,24,25,30)
InChIKeyBOYUIYWAXWEOCT-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.58
Rot. Bonds4

About 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 46228531) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID46228531
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C21H27FN6O3/c1-21(2)17-16(13-28(21)20(31)27-9-7-26(8-10-27)11-12-29)18(25-24-17)23-19(30)14-3-5-15(22)6-4-14/h3-6,29H,7-13H2,1-2H3,(H2,23,24,25,30)
InChIKeyBOYUIYWAXWEOCT-UHFFFAOYSA-N
XLogP1.58
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 46228531) is 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is BOYUIYWAXWEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-21(2)17-16(13-28(21)20(31)27-9-7-26(8-10-27)11-12-29)18(25-24-17)23-19(30)14-3-5-15(22)6-4-14/h3-6,29H,7-13H2,1-2H3,(H2,23,24,25,30).
What are the key properties of 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 430.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 46228531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).