N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

C19H18F3N5O3 — CID 171927683

IUPACN-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(-c2[nH]nc3ncc4c(c23)CCNC4)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c1-10(23)20-13-4-2-3-11(7-13)16-15-14-5-6-18-8-12(14)9-19-17(15)22-21-16;3-2(4,5)1(6)7/h2-4,7,9,18H,5-6,8H2,1H3,(H,20,23)(H,19,21,22);(H,6,7)
InChIKeyJZRDUPADKKHEGY-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.86
Rot. Bonds2

About N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171927683) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID171927683
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC NameN-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(-c2[nH]nc3ncc4c(c23)CCNC4)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c1-10(23)20-13-4-2-3-11(7-13)16-15-14-5-6-18-8-12(14)9-19-17(15)22-21-16;3-2(4,5)1(6)7/h2-4,7,9,18H,5-6,8H2,1H3,(H,20,23)(H,19,21,22);(H,6,7)
InChIKeyJZRDUPADKKHEGY-UHFFFAOYSA-N
XLogP2.86
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 171927683) is N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cccc(-c2[nH]nc3ncc4c(c23)CCNC4)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JZRDUPADKKHEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C2HF3O2/c1-10(23)20-13-4-2-3-11(7-13)16-15-14-5-6-18-8-12(14)9-19-17(15)22-21-16;3-2(4,5)1(6)7/h2-4,7,9,18H,5-6,8H2,1H3,(H,20,23)(H,19,21,22);(H,6,7).
What are the key properties of N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).