N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5 — CID 155832368

IUPACN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-2-23-10-14(7-21-23)9-22-11-16-15(13-24-17(16)12-22)8-20-18-5-3-4-6-19-18;2*3-2(4,5)1(6)7/h3-7,10,15-17H,2,8-9,11-13H2,1H3,(H,19,20);2*(H,6,7)/t15-,16+,17+;;/m0../s1
InChIKeyPXLITMRLTXWRCC-WBQSDXFFSA-N
MW555.48 g/mol
LogP3.12
Rot. Bonds6

About N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832368) has the molecular formula C22H27F6N5O5 and a molecular weight of 555.48 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832368
Molecular FormulaC22H27F6N5O5
Molecular Weight555.48 g/mol
Exact Mass555.19
IUPAC NameN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-2-23-10-14(7-21-23)9-22-11-16-15(13-24-17(16)12-22)8-20-18-5-3-4-6-19-18;2*3-2(4,5)1(6)7/h3-7,10,15-17H,2,8-9,11-13H2,1H3,(H,19,20);2*(H,6,7)/t15-,16+,17+;;/m0../s1
InChIKeyPXLITMRLTXWRCC-WBQSDXFFSA-N
XLogP3.12
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(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,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155832368) is N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PXLITMRLTXWRCC-WBQSDXFFSA-N. The full InChI is InChI=1S/C18H25N5O.2C2HF3O2/c1-2-23-10-14(7-21-23)9-22-11-16-15(13-24-17(16)12-22)8-20-18-5-3-4-6-19-18;2*3-2(4,5)1(6)7/h3-7,10,15-17H,2,8-9,11-13H2,1H3,(H,19,20);2*(H,6,7)/t15-,16+,17+;;/m0../s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).