N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

C22H24F9N5O7S — CID 127022516

IUPACN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4nccs4)C[C@@H]32)nc1
InChIInChI=1S/C16H21N5OS.3C2HF3O2/c1-3-18-16(19-4-1)20-8-14-13-9-21(6-2-12(13)11-22-14)10-15-17-5-7-23-15;3*3-2(4,5)1(6)7/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20);3*(H,6,7)/t12-,13-,14+;;;/m0.../s1
InChIKeyKNIZGDVURKYEAP-MFPDWLBYSA-N
MW673.51 g/mol
LogP3.78
Rot. Bonds5

About N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022516) has the molecular formula C22H24F9N5O7S and a molecular weight of 673.51 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022516
Molecular FormulaC22H24F9N5O7S
Molecular Weight673.51 g/mol
Exact Mass673.13
IUPAC NameN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4nccs4)C[C@@H]32)nc1
InChIInChI=1S/C16H21N5OS.3C2HF3O2/c1-3-18-16(19-4-1)20-8-14-13-9-21(6-2-12(13)11-22-14)10-15-17-5-7-23-15;3*3-2(4,5)1(6)7/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20);3*(H,6,7)/t12-,13-,14+;;;/m0.../s1
InChIKeyKNIZGDVURKYEAP-MFPDWLBYSA-N
XLogP3.78
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.51
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-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-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 127022516) is N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4nccs4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KNIZGDVURKYEAP-MFPDWLBYSA-N. The full InChI is InChI=1S/C16H21N5OS.3C2HF3O2/c1-3-18-16(19-4-1)20-8-14-13-9-21(6-2-12(13)11-22-14)10-15-17-5-7-23-15;3*3-2(4,5)1(6)7/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20);3*(H,6,7)/t12-,13-,14+;;;/m0.../s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 673.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).