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

C21H25F3N4O5 — CID 118744916

IUPACN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(CC3CCOCC3)nc21)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c24-19(15-1-6-20-7-2-15)21-11-17-18-16(5-10-26-17)13-23(22-18)12-14-3-8-25-9-4-14;3-2(4,5)1(6)7/h1-2,6-7,13-14,17H,3-5,8-12H2,(H,21,24);(H,6,7)
InChIKeyDDCABTHDBWHZQE-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.38
Rot. Bonds5

About 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

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 (PubChem CID 118744916) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744916
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC NameN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(CC3CCOCC3)nc21)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c24-19(15-1-6-20-7-2-15)21-11-17-18-16(5-10-26-17)13-23(22-18)12-14-3-8-25-9-4-14;3-2(4,5)1(6)7/h1-2,6-7,13-14,17H,3-5,8-12H2,(H,21,24);(H,6,7)
InChIKeyDDCABTHDBWHZQE-UHFFFAOYSA-N
XLogP2.38
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1OCCc2cn(CC3CCOCC3)nc21)c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DDCABTHDBWHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c24-19(15-1-6-20-7-2-15)21-11-17-18-16(5-10-26-17)13-23(22-18)12-14-3-8-25-9-4-14;3-2(4,5)1(6)7/h1-2,6-7,13-14,17H,3-5,8-12H2,(H,21,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 470.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).