N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H20F6N4O6S — CID 155837268

IUPACN-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1OCCc2cn(Cc3ccccn3)nc21)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2S.2C2HF3O2/c23-18(16-5-3-9-25-16)20-10-15-17-13(6-8-24-15)11-22(21-17)12-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-5,7,9,11,15H,6,8,10,12H2,(H,20,23);2*(H,6,7)
InChIKeyLTDKZTYXZGAOHK-UHFFFAOYSA-N
MW582.48 g/mol
LogP3.70
Rot. Bonds5

About N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837268) has the molecular formula C22H20F6N4O6S and a molecular weight of 582.48 g/mol. Its IUPAC name is N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837268
Molecular FormulaC22H20F6N4O6S
Molecular Weight582.48 g/mol
Exact Mass582.10
IUPAC NameN-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1OCCc2cn(Cc3ccccn3)nc21)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2S.2C2HF3O2/c23-18(16-5-3-9-25-16)20-10-15-17-13(6-8-24-15)11-22(21-17)12-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-5,7,9,11,15H,6,8,10,12H2,(H,20,23);2*(H,6,7)
InChIKeyLTDKZTYXZGAOHK-UHFFFAOYSA-N
XLogP3.70
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide
CID 118743001
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-3-carboxamide
CID 118743954
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743000
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743622
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743953
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744213
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118744916
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745463
Ethyl 2-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69895722
14-[(2-Thiophen-2-ylethylamino)methyl]-13-oxa-5,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10-pentaen-12-one;2,2,2-trifluoroacetic acid
CID 69896704
Ethyl 2-[3-(2-thiophen-2-ylethylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69897023
(2,2,2-Trifluoroacetyl) 2-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;hydrochloride
CID 88041869

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155837268) is N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCC1OCCc2cn(Cc3ccccn3)nc21)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LTDKZTYXZGAOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.2C2HF3O2/c23-18(16-5-3-9-25-16)20-10-15-17-13(6-8-24-15)11-22(21-17)12-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-5,7,9,11,15H,6,8,10,12H2,(H,20,23);2*(H,6,7).
What are the key properties of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).