6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C22H22F3N7O — CID 67008759

IUPAC6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C22H22F3N7O/c1-21(2)17-14(18(31-30-17)28-16-8-9-26-19(29-16)22(23,24)25)11-32(21)20(33)27-15-10-13(15)12-6-4-3-5-7-12/h3-9,13,15H,10-11H2,1-2H3,(H,27,33)(H2,26,28,29,30,31)
InChIKeyOLUNGVPQMWVIAU-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.28
Rot. Bonds4

About 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 67008759) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID67008759
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C22H22F3N7O/c1-21(2)17-14(18(31-30-17)28-16-8-9-26-19(29-16)22(23,24)25)11-32(21)20(33)27-15-10-13(15)12-6-4-3-5-7-12/h3-9,13,15H,10-11H2,1-2H3,(H,27,33)(H2,26,28,29,30,31)
InChIKeyOLUNGVPQMWVIAU-UHFFFAOYSA-N
XLogP4.28
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,6-dimethylpyrimidin-2-yl)amino]-6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474237
3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474172
6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(quinazolin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 67008683
3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 87536068
6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015706
1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone
CID 88884014
4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile
CID 59474225
3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 90654068
3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride
CID 59333961
3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 148739565
6,6-dimethyl-3-[(2-methylquinazolin-4-yl)amino]-N-[(2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 153252521
6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S,2R)-2-phenylcyclopropyl]-4,5-dihydro-1H-cyclopenta[d]pyrazole-5-carboxamide
CID 59474193

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 67008759) is 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)NC1CC1c1ccccc1.
What is the InChIKey of 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is OLUNGVPQMWVIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-21(2)17-14(18(31-30-17)28-16-8-9-26-19(29-16)22(23,24)25)11-32(21)20(33)27-15-10-13(15)12-6-4-3-5-7-12/h3-9,13,15H,10-11H2,1-2H3,(H,27,33)(H2,26,28,29,30,31).
What are the key properties of 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-(2-phenylcyclopropyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 67008759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).