2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C20H27F6N5O5 — CID 127022485

IUPAC2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.2C2HF3O2/c1-12-7-17-16(18-8-12)21-6-4-5-13-9-20(10-14(13)21)11-15(22)19(2)3;2*3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyAYHBCUBWNVYYCH-BQFBZIMZSA-N
MW531.45 g/mol
LogP2.04
Rot. Bonds3

About 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022485) has the molecular formula C20H27F6N5O5 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022485
Molecular FormulaC20H27F6N5O5
Molecular Weight531.45 g/mol
Exact Mass531.19
IUPAC Name2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.2C2HF3O2/c1-12-7-17-16(18-8-12)21-6-4-5-13-9-20(10-14(13)21)11-15(22)19(2)3;2*3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyAYHBCUBWNVYYCH-BQFBZIMZSA-N
XLogP2.04
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 127022485) is 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AYHBCUBWNVYYCH-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H25N5O.2C2HF3O2/c1-12-7-17-16(18-8-12)21-6-4-5-13-9-20(10-14(13)21)11-15(22)19(2)3;2*3-2(4,5)1(6)7/h7-8,13-14H,4-6,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.45 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).