1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

C29H26F2N6O4 — CID 146432503

About 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (PubChem CID 146432503) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 146432503
• Molecular Formula: C29H26F2N6O4
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.20
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• SMILES: CCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H26F2N6O4/c1-3-37-13-20(17-4-6-18(30)7-5-17)26(39)21(14-37)29(40)34-19-8-9-23(22(31)12-19)41-24-10-11-32-27-25(24)28(36-35-27)33-16(2)15-38/h4-14,16,38H,3,15H2,1-2H3,(H,34,40)(H2,32,33,35,36)/t16-/m1/s1
• InChIKey: ZEYXFTNZJGRLRV-MRXNPFEDSA-N
• XLogP: 4.92
• TPSA: 134.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (CID 146432503) is 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is CCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1.

What is the InChIKey of 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The InChIKey is ZEYXFTNZJGRLRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-3-37-13-20(17-4-6-18(30)7-5-17)26(39)21(14-37)29(40)34-19-8-9-23(22(31)12-19)41-24-10-11-32-27-25(24)28(36-35-27)33-16(2)15-38/h4-14,16,38H,3,15H2,1-2H3,(H,34,40)(H2,32,33,35,36)/t16-/m1/s1.

What are the key properties of 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 146432503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).