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

C21H25F3N6O2 — CID 10321515

IUPACN-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CCN1
InChIInChI=1S/C21H25F3N6O2/c1-12-10-29(9-8-25-12)19(32)30-11-15-16(20(30,2)3)27-28-17(15)26-18(31)13-4-6-14(7-5-13)21(22,23)24/h4-7,12,25H,8-11H2,1-3H3,(H2,26,27,28,31)/t12-/m1/s1
InChIKeyURWXYPNTYAAUNH-GFCCVEGCSA-N
MW450.47 g/mol
LogP3.15
Rot. Bonds2

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

N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 10321515) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID10321515
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC NameN-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CCN1
InChIInChI=1S/C21H25F3N6O2/c1-12-10-29(9-8-25-12)19(32)30-11-15-16(20(30,2)3)27-28-17(15)26-18(31)13-4-6-14(7-5-13)21(22,23)24/h4-7,12,25H,8-11H2,1-3H3,(H2,26,27,28,31)/t12-/m1/s1
InChIKeyURWXYPNTYAAUNH-GFCCVEGCSA-N
XLogP3.15
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 59508127
N-[6,6-dimethyl-5-(4-methylpiperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
CID 10408632
N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 10093469
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 46228562
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide
CID 59508301
4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide
CID 87319880
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide
CID 164942141

Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (CID 10321515) is N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CCN1.
What is the InChIKey of N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is URWXYPNTYAAUNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-12-10-29(9-8-25-12)19(32)30-11-15-16(20(30,2)3)27-28-17(15)26-18(31)13-4-6-14(7-5-13)21(22,23)24/h4-7,12,25H,8-11H2,1-3H3,(H2,26,27,28,31)/t12-/m1/s1.
What are the key properties of N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 450.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 10321515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).