2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H22F4N4O5P+ — CID 169249493

IUPAC2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(-c3ccc(C4(O)CC(F)(F)C4)nc3C3(O)CC[P+](F)(F)CC3O)cc(=O)c12
InChIInChI=1S/C23H21F4N4O5P/c24-22(25)9-21(35,10-22)15-2-1-11(19(31-15)23(36)4-6-37(26,27)8-16(23)33)13-7-14(32)17-12(30-13)3-5-29-18(17)20(28)34/h1-3,5,7,16,33,35-36H,4,6,8-10H2,(H2-,28,29,30,32,34)/p+1
InChIKeyPSWRVBKOTOIFNY-UHFFFAOYSA-O
MW541.42 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249493) has the molecular formula C23H22F4N4O5P+ and a molecular weight of 541.42 g/mol. Its IUPAC name is 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249493
Molecular FormulaC23H22F4N4O5P+
Molecular Weight541.42 g/mol
Exact Mass541.13
IUPAC Name2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(-c3ccc(C4(O)CC(F)(F)C4)nc3C3(O)CC[P+](F)(F)CC3O)cc(=O)c12
InChIInChI=1S/C23H21F4N4O5P/c24-22(25)9-21(35,10-22)15-2-1-11(19(31-15)23(36)4-6-37(26,27)8-16(23)33)13-7-14(32)17-12(30-13)3-5-29-18(17)20(28)34/h1-3,5,7,16,33,35-36H,4,6,8-10H2,(H2-,28,29,30,32,34)/p+1
InChIKeyPSWRVBKOTOIFNY-UHFFFAOYSA-O
XLogP2.44
TPSA162.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249493) is 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c(-c3ccc(C4(O)CC(F)(F)C4)nc3C3(O)CC[P+](F)(F)CC3O)cc(=O)c12.
What is the InChIKey of 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is PSWRVBKOTOIFNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F4N4O5P/c24-22(25)9-21(35,10-22)15-2-1-11(19(31-15)23(36)4-6-37(26,27)8-16(23)33)13-7-14(32)17-12(30-13)3-5-29-18(17)20(28)34/h1-3,5,7,16,33,35-36H,4,6,8-10H2,(H2-,28,29,30,32,34)/p+1.
What are the key properties of 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 541.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoro-3,4-dihydroxyphosphinan-1-ium-4-yl)-6-(3,3-difluoro-1-hydroxycyclobutyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).