N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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)

C23H29F6N5O5 — CID 155832942

IUPACN-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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)
SMILESCC(C)n1cc(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/C19H27N5O.2C2HF3O2/c1-14(2)24-10-15(7-22-24)9-23-11-17-16(13-25-18(17)12-23)8-21-19-5-3-4-6-20-19;2*3-2(4,5)1(6)7/h3-7,10,14,16-18H,8-9,11-13H2,1-2H3,(H,20,21);2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyCMWPGDURQVDZBX-REUUXSTESA-N
MW569.50 g/mol
LogP3.68
Rot. Bonds6

About N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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 155832942) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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 CID155832942
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC NameN-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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)
SMILESCC(C)n1cc(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/C19H27N5O.2C2HF3O2/c1-14(2)24-10-15(7-22-24)9-23-11-17-16(13-25-18(17)12-23)8-21-19-5-3-4-6-20-19;2*3-2(4,5)1(6)7/h3-7,10,14,16-18H,8-9,11-13H2,1-2H3,(H,20,21);2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyCMWPGDURQVDZBX-REUUXSTESA-N
XLogP3.68
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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 155832942) is N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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 CC(C)n1cc(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-propan-2-ylpyrazol-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 CMWPGDURQVDZBX-REUUXSTESA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-14(2)24-10-15(7-22-24)9-23-11-17-16(13-25-18(17)12-23)8-21-19-5-3-4-6-20-19;2*3-2(4,5)1(6)7/h3-7,10,14,16-18H,8-9,11-13H2,1-2H3,(H,20,21);2*(H,6,7)/t16-,17+,18+;;/m0../s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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 569.50 g/mol, XLogP of 3.68, 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-propan-2-ylpyrazol-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 155832942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).