5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C18H18F3N7S — CID 164859748

About 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859748) has the molecular formula C18H18F3N7S and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164859748
• Molecular Formula: C18H18F3N7S
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.13
• IUPAC Name: 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ncc(-c2cc3n(n2)CC[C@@]32CCN(Cc3nncs3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N7S/c19-18(20,21)12-5-11(7-23-16(12)22)13-6-14-17(2-4-28(14)26-13)1-3-27(9-17)8-15-25-24-10-29-15/h5-7,10H,1-4,8-9H2,(H2,22,23)/t17-/m1/s1
• InChIKey: IJTCCBGJNPAGDD-QGZVFWFLSA-N
• XLogP: 2.94
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859748) is 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc3n(n2)CC[C@@]32CCN(Cc3nncs3)C2)cc1C(F)(F)F.

What is the InChIKey of 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is IJTCCBGJNPAGDD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18F3N7S/c19-18(20,21)12-5-11(7-23-16(12)22)13-6-14-17(2-4-28(14)26-13)1-3-27(9-17)8-15-25-24-10-29-15/h5-7,10H,1-4,8-9H2,(H2,22,23)/t17-/m1/s1.

What are the key properties of 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 421.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164859748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).