3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O5 — CID 127022664

About 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022664) has the molecular formula C24H29F6N3O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022664
• Molecular Formula: C24H29F6N3O5
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.20
• IUPAC Name: 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1cccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O.2C2HF3O2/c21-11-16-4-3-5-17(10-16)12-23-9-6-18-15-24-20(19(18)13-23)14-22-7-1-2-8-22;2*3-2(4,5)1(6)7/h3-5,10,18-20H,1-2,6-9,12-15H2;2*(H,6,7)/t18-,19-,20+;;/m1../s1
• InChIKey: JRAJHJOYAFGJHM-FLCBSXKVSA-N
• XLogP: 3.76
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 127022664) is 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JRAJHJOYAFGJHM-FLCBSXKVSA-N. The full InChI is InChI=1S/C20H27N3O.2C2HF3O2/c21-11-16-4-3-5-17(10-16)12-23-9-6-18-15-24-20(19(18)13-23)14-22-7-1-2-8-22;2*3-2(4,5)1(6)7/h3-5,10,18-20H,1-2,6-9,12-15H2;2*(H,6,7)/t18-,19-,20+;;/m1../s1.

What are the key properties of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).