(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide

C22H20F3N5O3 — CID 171556536

IUPAC(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC/C(=N\O)c1ncc(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n(C)c2=O)c(C)c1F
InChIInChI=1S/C22H20F3N5O3/c1-4-15(29-33)19-18(23)10(2)13(9-27-19)12-5-11-8-26-17(6-16(11)30(3)21(12)32)28-20(31)14-7-22(14,24)25/h5-6,8-9,14,33H,4,7H2,1-3H3,(H,26,28,31)/b29-15+/t14-/m1/s1
InChIKeyMZXTVSCCQUDFFK-ZYULPCRLSA-N
MW459.43 g/mol
LogP3.63
Rot. Bonds5

About (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 171556536) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID171556536
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC/C(=N\O)c1ncc(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n(C)c2=O)c(C)c1F
InChIInChI=1S/C22H20F3N5O3/c1-4-15(29-33)19-18(23)10(2)13(9-27-19)12-5-11-8-26-17(6-16(11)30(3)21(12)32)28-20(31)14-7-22(14,24)25/h5-6,8-9,14,33H,4,7H2,1-3H3,(H,26,28,31)/b29-15+/t14-/m1/s1
InChIKeyMZXTVSCCQUDFFK-ZYULPCRLSA-N
XLogP3.63
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 171556536) is (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide is CC/C(=N\O)c1ncc(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n(C)c2=O)c(C)c1F.
What is the InChIKey of (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is MZXTVSCCQUDFFK-ZYULPCRLSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-4-15(29-33)19-18(23)10(2)13(9-27-19)12-5-11-8-26-17(6-16(11)30(3)21(12)32)28-20(31)14-7-22(14,24)25/h5-6,8-9,14,33H,4,7H2,1-3H3,(H,26,28,31)/b29-15+/t14-/m1/s1.
What are the key properties of (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-[6-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-5-fluoro-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171556536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).