methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate

C27H29FN6O3 — CID 156719453

About methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate

methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 156719453) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate
• PubChem CID: 156719453
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate
• SMILES: COC(=O)c1ccn(-c2ccc(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c(F)c2)n1
• InChI: InChI=1S/C27H29FN6O3/c1-27(36,18-8-11-33(2)12-9-18)24-7-4-17-16-29-25(15-23(17)30-24)31-21-6-5-19(14-20(21)28)34-13-10-22(32-34)26(35)37-3/h4-7,10,13-16,18,36H,8-9,11-12H2,1-3H3,(H,29,31)/t27-/m1/s1
• InChIKey: XYFAMFXNDNCKDP-HHHXNRCGSA-N
• XLogP: 4.03
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate?

The IUPAC name of methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate (CID 156719453) is methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate is COC(=O)c1ccn(-c2ccc(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c(F)c2)n1.

What is the InChIKey of methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate?

The InChIKey is XYFAMFXNDNCKDP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-27(36,18-8-11-33(2)12-9-18)24-7-4-17-16-29-25(15-23(17)30-24)31-21-6-5-19(14-20(21)28)34-13-10-22(32-34)26(35)37-3/h4-7,10,13-16,18,36H,8-9,11-12H2,1-3H3,(H,29,31)/t27-/m1/s1.

What are the key properties of methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate?

methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 156719453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).