N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

C33H30ClFN4O3 — CID 118212816

About N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (PubChem CID 118212816) has the molecular formula C33H30ClFN4O3 and a molecular weight of 585.08 g/mol. Its IUPAC name is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
• PubChem CID: 118212816
• Molecular Formula: C33H30ClFN4O3
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1cccc(C(F)c2ccc(Cn3ccccc3=O)cc2)c1
• InChI: InChI=1S/C33H30ClFN4O3/c34-26-14-15-29-27(19-26)28(37-39(29)31-9-2-4-17-42-31)20-36-33(41)25-7-5-6-24(18-25)32(35)23-12-10-22(11-13-23)21-38-16-3-1-8-30(38)40/h1,3,5-8,10-16,18-19,31-32H,2,4,9,17,20-21H2,(H,36,41)
• InChIKey: UQZWMOUCJKFALQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (CID 118212816) is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The canonical SMILES for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is O=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1cccc(C(F)c2ccc(Cn3ccccc3=O)cc2)c1.

What is the InChIKey of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The InChIKey is UQZWMOUCJKFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O3/c34-26-14-15-29-27(19-26)28(37-39(29)31-9-2-4-17-42-31)20-36-33(41)25-7-5-6-24(18-25)32(35)23-12-10-22(11-13-23)21-38-16-3-1-8-30(38)40/h1,3,5-8,10-16,18-19,31-32H,2,4,9,17,20-21H2,(H,36,41).

What are the key properties of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide has a molecular weight of 585.08 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 118212816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).