1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C28H31FN8O3 — CID 166798915

About 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166798915) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166798915
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ncc(O[C@@H]3CCN(C)C3)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C28H31FN8O3/c1-5-24(38)20-14-30-25(34-28-21(29)11-18(13-31-28)40-17-9-10-36(2)15-17)12-23(20)33-22-8-6-7-19(26(22)39-4)27-32-16-37(3)35-27/h6-8,11-14,16-17H,5,9-10,15H2,1-4H3,(H2,30,31,33,34)/t17-/m1/s1
• InChIKey: MNWIZPMOJRJEDR-QGZVFWFLSA-N
• XLogP: 4.58
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166798915) is 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ncc(O[C@@H]3CCN(C)C3)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is MNWIZPMOJRJEDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-5-24(38)20-14-30-25(34-28-21(29)11-18(13-31-28)40-17-9-10-36(2)15-17)12-23(20)33-22-8-6-7-19(26(22)39-4)27-32-16-37(3)35-27/h6-8,11-14,16-17H,5,9-10,15H2,1-4H3,(H2,30,31,33,34)/t17-/m1/s1.

What are the key properties of 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 546.61 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-fluoro-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166798915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).