N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide

C20H25FN6O2 — CID 10363602

IUPACN-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C20H25FN6O2/c1-20(2)16-15(12-27(20)19(29)26-10-8-25(3)9-11-26)17(24-23-16)22-18(28)13-4-6-14(21)7-5-13/h4-7H,8-12H2,1-3H3,(H2,22,23,24,28)
InChIKeyORRMXVSTILKSNY-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.22
Rot. Bonds2

About N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide

N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide (PubChem CID 10363602) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
PubChem CID10363602
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C20H25FN6O2/c1-20(2)16-15(12-27(20)19(29)26-10-8-25(3)9-11-26)17(24-23-16)22-18(28)13-4-6-14(21)7-5-13/h4-7H,8-12H2,1-3H3,(H2,22,23,24,28)
InChIKeyORRMXVSTILKSNY-UHFFFAOYSA-N
XLogP2.22
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide (CID 10363602) is N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide is CN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1.
What is the InChIKey of N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The InChIKey is ORRMXVSTILKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-20(2)16-15(12-27(20)19(29)26-10-8-25(3)9-11-26)17(24-23-16)22-18(28)13-4-6-14(21)7-5-13/h4-7H,8-12H2,1-3H3,(H2,22,23,24,28).
What are the key properties of N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide has a molecular weight of 400.46 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 10363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).