2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide

C18H23F3N6O4 — CID 118743627

IUPAC2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
SMILESCN(C)C(=O)N1Cc2nnn(C)c2C(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-20(2)16(23)22-8-13(15-14(9-22)18-19-21(15)3)11-24-10-12-5-4-6-17-7-12;3-2(4,5)1(6)7/h4-7,13H,8-11H2,1-3H3;(H,6,7)
InChIKeySBHAXCQGJGXDAJ-UHFFFAOYSA-N
MW444.41 g/mol
LogP1.64
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide

2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide (PubChem CID 118743627) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
PubChem CID118743627
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
SMILESCN(C)C(=O)N1Cc2nnn(C)c2C(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-20(2)16(23)22-8-13(15-14(9-22)18-19-21(15)3)11-24-10-12-5-4-6-17-7-12;3-2(4,5)1(6)7/h4-7,13H,8-11H2,1-3H3;(H,6,7)
InChIKeySBHAXCQGJGXDAJ-UHFFFAOYSA-N
XLogP1.64
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 118743588
N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118743628
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 118746147
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 118743014
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743587
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746097
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746146
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746224
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746387
7-(cyclopropylmethoxymethyl)-5-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746444

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide (CID 118743627) is 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide is CN(C)C(=O)N1Cc2nnn(C)c2C(COCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide?
The InChIKey is SBHAXCQGJGXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C2HF3O2/c1-20(2)16(23)22-8-13(15-14(9-22)18-19-21(15)3)11-24-10-12-5-4-6-17-7-12;3-2(4,5)1(6)7/h4-7,13H,8-11H2,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide?
2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 118743627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).