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

C24H22F3N7OS — CID 59474196

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

6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474196) has the molecular formula C24H22F3N7OS and a molecular weight of 513.55 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 59474196
• Molecular Formula: C24H22F3N7OS
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.16
• IUPAC Name: 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CC1(C)c2[nH]nc(Nc3nc(C(F)(F)F)nc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H22F3N7OS/c1-23(2)18-14(11-34(23)22(35)29-16-10-13(16)12-6-4-3-5-7-12)19(33-32-18)30-20-17-15(8-9-36-17)28-21(31-20)24(25,26)27/h3-9,13,16H,10-11H2,1-2H3,(H,29,35)(H2,28,30,31,32,33)/t13-,16+/m0/s1
• InChIKey: KVRSZGOQCJDJIC-XJKSGUPXSA-N
• XLogP: 5.49
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474196) is 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3nc(C(F)(F)F)nc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1.

What is the InChIKey of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is KVRSZGOQCJDJIC-XJKSGUPXSA-N. The full InChI is InChI=1S/C24H22F3N7OS/c1-23(2)18-14(11-34(23)22(35)29-16-10-13(16)12-6-4-3-5-7-12)19(33-32-18)30-20-17-15(8-9-36-17)28-21(31-20)24(25,26)27/h3-9,13,16H,10-11H2,1-2H3,(H,29,35)(H2,28,30,31,32,33)/t13-,16+/m0/s1.

What are the key properties of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).