1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H16F3N5O6 — CID 117076808

IUPAC1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnn(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O4.C2HF3O2/c19-18(25)12-8-21-23(9-12)13-3-4-20-16(7-13)22-17(24)6-11-1-2-14-15(5-11)27-10-26-14;3-2(4,5)1(6)7/h1-5,7-9H,6,10H2,(H2,19,25)(H,20,22,24);(H,6,7)
InChIKeyJJXXKZPXQQIKPF-UHFFFAOYSA-N
MW479.37 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076808) has the molecular formula C20H16F3N5O6 and a molecular weight of 479.37 g/mol. Its IUPAC name is 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117076808
Molecular FormulaC20H16F3N5O6
Molecular Weight479.37 g/mol
Exact Mass479.11
IUPAC Name1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnn(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O4.C2HF3O2/c19-18(25)12-8-21-23(9-12)13-3-4-20-16(7-13)22-17(24)6-11-1-2-14-15(5-11)27-10-26-14;3-2(4,5)1(6)7/h1-5,7-9H,6,10H2,(H2,19,25)(H,20,22,24);(H,6,7)
InChIKeyJJXXKZPXQQIKPF-UHFFFAOYSA-N
XLogP1.91
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117076685
N-[4-(4-aminopiperidin-1-yl)-2-pyridinyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 117076757
2-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylpyrimidin-5-yl)acetamide
CID 122300316
1-(2-chloro-4-pyridinyl)pyrazole-4-carboxamide
CID 64781605
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyrazole-4-carboxamide
CID 156852738
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 64782151
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955
2-(1,3-benzodioxol-5-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 71938461
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
2-(1,3-benzodioxol-5-yl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]acetamide
CID 122301058
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylpyrimidin-5-yl)acetamide
CID 122298889

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 117076808) is 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cnn(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JJXXKZPXQQIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4.C2HF3O2/c19-18(25)12-8-21-23(9-12)13-3-4-20-16(7-13)22-17(24)6-11-1-2-14-15(5-11)27-10-26-14;3-2(4,5)1(6)7/h1-5,7-9H,6,10H2,(H2,19,25)(H,20,22,24);(H,6,7).
What are the key properties of 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).