(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O5 — CID 127022830

IUPAC(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.2C2HF3O2/c1-19-15(10-21-12-17-11-18-21)8-13-9-20(5-2-16(13)19)14-3-6-22-7-4-14;2*3-2(4,5)1(6)7/h11-16H,2-10H2,1H3;2*(H,6,7)/t13-,15+,16+;;/m1../s1
InChIKeyKDKAFHDMFMEVHH-SEHVPUTMSA-N
MW533.47 g/mol
LogP2.12
Rot. Bonds3

About (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022830) has the molecular formula C20H29F6N5O5 and a molecular weight of 533.47 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022830
Molecular FormulaC20H29F6N5O5
Molecular Weight533.47 g/mol
Exact Mass533.21
IUPAC Name(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.2C2HF3O2/c1-19-15(10-21-12-17-11-18-21)8-13-9-20(5-2-16(13)19)14-3-6-22-7-4-14;2*3-2(4,5)1(6)7/h11-16H,2-10H2,1H3;2*(H,6,7)/t13-,15+,16+;;/m1../s1
InChIKeyKDKAFHDMFMEVHH-SEHVPUTMSA-N
XLogP2.12
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127022830) is (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KDKAFHDMFMEVHH-SEHVPUTMSA-N. The full InChI is InChI=1S/C16H27N5O.2C2HF3O2/c1-19-15(10-21-12-17-11-18-21)8-13-9-20(5-2-16(13)19)14-3-6-22-7-4-14;2*3-2(4,5)1(6)7/h11-16H,2-10H2,1H3;2*(H,6,7)/t13-,15+,16+;;/m1../s1.
What are the key properties of (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).