N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C30H28F2N6O4 — CID 146441732

About N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 146441732) has the molecular formula C30H28F2N6O4 and a molecular weight of 574.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 146441732
• Molecular Formula: C30H28F2N6O4
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)cc(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C30H28F2N6O4/c1-16(2)38-13-21(18-4-6-19(31)7-5-18)27(40)22(14-38)30(41)35-20-8-9-24(23(32)12-20)42-25-10-11-33-28-26(25)29(37-36-28)34-17(3)15-39/h4-14,16-17,39H,15H2,1-3H3,(H,35,41)(H2,33,34,36,37)
• InChIKey: DDIJPSZAEQWWDQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 134.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 146441732) is N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)cc(-c5ccc(F)cc5)c4=O)cc3F)c12.

What is the InChIKey of N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The InChIKey is DDIJPSZAEQWWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-16(2)38-13-21(18-4-6-19(31)7-5-18)27(40)22(14-38)30(41)35-20-8-9-24(23(32)12-20)42-25-10-11-33-28-26(25)29(37-36-28)34-17(3)15-39/h4-14,16-17,39H,15H2,1-3H3,(H,35,41)(H2,33,34,36,37).

What are the key properties of N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 146441732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).