cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

C23H23FN4O3 — CID 171556491

About cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171556491) has the molecular formula C23H23FN4O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 171556491
• Molecular Formula: C23H23FN4O3
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: [2H][C@@](O)(CC=C)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n(C)c2=O)cn1
• InChI: InChI=1S/C23H23FN4O3/c1-4-5-20(29)18-6-12(2)16(11-25-18)14-7-13-10-26-21(9-19(13)28(3)23(14)31)27-22(30)15-8-17(15)24/h4,6-7,9-11,15,17,20,29H,1,5,8H2,2-3H3,(H,26,27,30)/t15-,17+,20+/m0/s1/i20D
• InChIKey: OQDPTVQDORGTGT-UABKYPIMSA-N
• XLogP: 3.21
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (CID 171556491) is cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is [2H][C@@](O)(CC=C)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n(C)c2=O)cn1.

What is the InChIKey of cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is OQDPTVQDORGTGT-UABKYPIMSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-4-5-20(29)18-6-12(2)16(11-25-18)14-7-13-10-26-21(9-19(13)28(3)23(14)31)27-22(30)15-8-17(15)24/h4,6-7,9-11,15,17,20,29H,1,5,8H2,2-3H3,(H,26,27,30)/t15-,17+,20+/m0/s1/i20D.

What are the key properties of cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[3-[6-[(1R)-1-deuterio-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171556491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).