N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide

C22H26F3N5O2 — CID 46228595

IUPACN-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C22H26F3N5O2/c1-21(2)17-16(12-30(21)20(32)14-8-10-29(3)11-9-14)18(28-27-17)26-19(31)13-4-6-15(7-5-13)22(23,24)25/h4-7,14H,8-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyNUXMDKWZVUQHTP-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.60
Rot. Bonds3

About N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide

N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 46228595) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID46228595
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC NameN-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C22H26F3N5O2/c1-21(2)17-16(12-30(21)20(32)14-8-10-29(3)11-9-14)18(28-27-17)26-19(31)13-4-6-15(7-5-13)22(23,24)25/h4-7,14H,8-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyNUXMDKWZVUQHTP-UHFFFAOYSA-N
XLogP3.60
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.60
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-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (CID 46228595) is N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1.
What is the InChIKey of N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is NUXMDKWZVUQHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-21(2)17-16(12-30(21)20(32)14-8-10-29(3)11-9-14)18(28-27-17)26-19(31)13-4-6-15(7-5-13)22(23,24)25/h4-7,14H,8-12H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 449.48 g/mol, XLogP of 3.60, 3 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-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46228595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).