7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide

C21H17F3N4O3 — CID 176500430

IUPAC7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
SMILESNC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)CN(C(=O)c1cccn1C(F)F)CC2
InChIInChI=1S/C21H17F3N4O3/c22-13-3-5-14(6-4-13)28-11-12-10-26(9-7-15(12)17(18(25)29)20(28)31)19(30)16-2-1-8-27(16)21(23)24/h1-6,8,11,21H,7,9-10H2,(H2,25,29)
InChIKeyXSIUQUWPOMQZOU-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.47
Rot. Bonds4

About 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide

7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide (PubChem CID 176500430) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide.

Molecular Properties

Compound Name7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
PubChem CID176500430
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
SMILESNC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)CN(C(=O)c1cccn1C(F)F)CC2
InChIInChI=1S/C21H17F3N4O3/c22-13-3-5-14(6-4-13)28-11-12-10-26(9-7-15(12)17(18(25)29)20(28)31)19(30)16-2-1-8-27(16)21(23)24/h1-6,8,11,21H,7,9-10H2,(H2,25,29)
InChIKeyXSIUQUWPOMQZOU-UHFFFAOYSA-N
XLogP2.47
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide?
The IUPAC name of 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide (CID 176500430) is 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide.
What is the SMILES notation for 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide?
The canonical SMILES for 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide is NC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)CN(C(=O)c1cccn1C(F)F)CC2.
What is the InChIKey of 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide?
The InChIKey is XSIUQUWPOMQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-13-3-5-14(6-4-13)28-11-12-10-26(9-7-15(12)17(18(25)29)20(28)31)19(30)16-2-1-8-27(16)21(23)24/h1-6,8,11,21H,7,9-10H2,(H2,25,29).
What are the key properties of 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide?
7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(difluoromethyl)pyrrole-2-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide is sourced from PubChem (CID 176500430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).