4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N5O5 — CID 118746859

IUPAC4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCc3c(nnn3CC3CC3)C2COCC2CC2)c1
InChIInChI=1S/C20H27N5O.2C2HF3O2/c1-2-17(10-21-8-1)11-24-9-7-18-20(19(24)14-26-13-16-5-6-16)22-23-25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,8,10,15-16,19H,3-7,9,11-14H2;2*(H,6,7)
InChIKeyFVOKHGSAGHALAS-UHFFFAOYSA-N
MW581.51 g/mol
LogP3.88
Rot. Bonds8

About 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746859) has the molecular formula C24H29F6N5O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746859
Molecular FormulaC24H29F6N5O5
Molecular Weight581.51 g/mol
Exact Mass581.21
IUPAC Name4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCc3c(nnn3CC3CC3)C2COCC2CC2)c1
InChIInChI=1S/C20H27N5O.2C2HF3O2/c1-2-17(10-21-8-1)11-24-9-7-18-20(19(24)14-26-13-16-5-6-16)22-23-25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,8,10,15-16,19H,3-7,9,11-14H2;2*(H,6,7)
InChIKeyFVOKHGSAGHALAS-UHFFFAOYSA-N
XLogP3.88
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4S)-4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(furan-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368867
1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155855914
(4R)-4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-prop-2-enyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368880
(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383146
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 121229616
(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368805
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383196
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368898
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746859) is 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCc3c(nnn3CC3CC3)C2COCC2CC2)c1.
What is the InChIKey of 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVOKHGSAGHALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.2C2HF3O2/c1-2-17(10-21-8-1)11-24-9-7-18-20(19(24)14-26-13-16-5-6-16)22-23-25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,8,10,15-16,19H,3-7,9,11-14H2;2*(H,6,7).
What are the key properties of 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).