N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

C27H31F9N4O7 — CID 155825697

IUPACN-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.3C2HF3O2/c1-17-5-4-6-18(24-17)15-25-13-8-19-21(16-25,10-14-26-19)9-12-23-20-7-2-3-11-22-20;3*3-2(4,5)1(6)7/h2-7,11,19H,8-10,12-16H2,1H3,(H,22,23);3*(H,6,7)/t19-,21+;;;/m1.../s1
InChIKeyDVLONLDRPQNKON-MHEVUUCQSA-N
MW694.55 g/mol
LogP5.17
Rot. Bonds6

About N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825697) has the molecular formula C27H31F9N4O7 and a molecular weight of 694.55 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155825697
Molecular FormulaC27H31F9N4O7
Molecular Weight694.55 g/mol
Exact Mass694.20
IUPAC NameN-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.3C2HF3O2/c1-17-5-4-6-18(24-17)15-25-13-8-19-21(16-25,10-14-26-19)9-12-23-20-7-2-3-11-22-20;3*3-2(4,5)1(6)7/h2-7,11,19H,8-10,12-16H2,1H3,(H,22,23);3*(H,6,7)/t19-,21+;;;/m1.../s1
InChIKeyDVLONLDRPQNKON-MHEVUUCQSA-N
XLogP5.17
TPSA162.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.55
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155825697) is N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DVLONLDRPQNKON-MHEVUUCQSA-N. The full InChI is InChI=1S/C21H28N4O.3C2HF3O2/c1-17-5-4-6-18(24-17)15-25-13-8-19-21(16-25,10-14-26-19)9-12-23-20-7-2-3-11-22-20;3*3-2(4,5)1(6)7/h2-7,11,19H,8-10,12-16H2,1H3,(H,22,23);3*(H,6,7)/t19-,21+;;;/m1.../s1.
What are the key properties of N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 694.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).