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

C26H29F9N4O7 — CID 155828549

IUPACN-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCC[C@@]23CCO[C@@H]2CCN(Cc2ccncc2)C3)nc1
InChIInChI=1S/C20H26N4O.3C2HF3O2/c1-2-9-22-19(3-1)23-12-7-20-8-14-25-18(20)6-13-24(16-20)15-17-4-10-21-11-5-17;3*3-2(4,5)1(6)7/h1-5,9-11,18H,6-8,12-16H2,(H,22,23);3*(H,6,7)/t18-,20+;;;/m1.../s1
InChIKeyCDHHHAXYTCSQLY-SARIFWMJSA-N
MW680.52 g/mol
LogP4.86
Rot. Bonds6

About N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 155828549) has the molecular formula C26H29F9N4O7 and a molecular weight of 680.52 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155828549
Molecular FormulaC26H29F9N4O7
Molecular Weight680.52 g/mol
Exact Mass680.19
IUPAC NameN-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCC[C@@]23CCO[C@@H]2CCN(Cc2ccncc2)C3)nc1
InChIInChI=1S/C20H26N4O.3C2HF3O2/c1-2-9-22-19(3-1)23-12-7-20-8-14-25-18(20)6-13-24(16-20)15-17-4-10-21-11-5-17;3*3-2(4,5)1(6)7/h1-5,9-11,18H,6-8,12-16H2,(H,22,23);3*(H,6,7)/t18-,20+;;;/m1.../s1
InChIKeyCDHHHAXYTCSQLY-SARIFWMJSA-N
XLogP4.86
TPSA162.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.52
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155828549) is N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCC[C@@]23CCO[C@@H]2CCN(Cc2ccncc2)C3)nc1.
What is the InChIKey of N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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 CDHHHAXYTCSQLY-SARIFWMJSA-N. The full InChI is InChI=1S/C20H26N4O.3C2HF3O2/c1-2-9-22-19(3-1)23-12-7-20-8-14-25-18(20)6-13-24(16-20)15-17-4-10-21-11-5-17;3*3-2(4,5)1(6)7/h1-5,9-11,18H,6-8,12-16H2,(H,22,23);3*(H,6,7)/t18-,20+;;;/m1.../s1.
What are the key properties of N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 680.52 g/mol, XLogP of 4.86, 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-(pyridin-4-ylmethyl)-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 155828549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).