N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

C25H17F2N5O2 — CID 129098449

IUPACN-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C(F)F
InChIInChI=1S/C25H17F2N5O2/c1-2-22(33)30-21-13-17(5-7-18(21)25(26)27)32-23(34)9-4-15-14-28-20-8-6-16(12-19(20)24(15)32)31-11-3-10-29-31/h2-14,25H,1H2,(H,30,33)
InChIKeyKYIAGVWUXZQXIE-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.79
Rot. Bonds5

About N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (PubChem CID 129098449) has the molecular formula C25H17F2N5O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
PubChem CID129098449
Molecular FormulaC25H17F2N5O2
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC NameN-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C(F)F
InChIInChI=1S/C25H17F2N5O2/c1-2-22(33)30-21-13-17(5-7-18(21)25(26)27)32-23(34)9-4-15-14-28-20-8-6-16(12-19(20)24(15)32)31-11-3-10-29-31/h2-14,25H,1H2,(H,30,33)
InChIKeyKYIAGVWUXZQXIE-UHFFFAOYSA-N
XLogP4.79
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (CID 129098449) is N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The InChIKey is KYIAGVWUXZQXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O2/c1-2-22(33)30-21-13-17(5-7-18(21)25(26)27)32-23(34)9-4-15-14-28-20-8-6-16(12-19(20)24(15)32)31-11-3-10-29-31/h2-14,25H,1H2,(H,30,33).
What are the key properties of N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide has a molecular weight of 457.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129098449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).