N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide

C33H38F2N6O2 — CID 156869957

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide (PubChem CID 156869957) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 156869957
• Molecular Formula: C33H38F2N6O2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
• SMILES: CN(CCN1CCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
• InChI: InChI=1S/C33H38F2N6O2/c1-40(12-13-41-10-2-3-11-41)27-5-6-28(31(21-27)36-26-8-14-43-15-9-26)33(42)37-32-29-19-22(4-7-30(29)38-39-32)16-23-17-24(34)20-25(35)18-23/h4-7,17-21,26,36H,2-3,8-16H2,1H3,(H2,37,38,39,42)
• InChIKey: WBQNCHCDUOHRGT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide (CID 156869957) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide is CN(CCN1CCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide?

The InChIKey is WBQNCHCDUOHRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-40(12-13-41-10-2-3-11-41)27-5-6-28(31(21-27)36-26-8-14-43-15-9-26)33(42)37-32-29-19-22(4-7-30(29)38-39-32)16-23-17-24(34)20-25(35)18-23/h4-7,17-21,26,36H,2-3,8-16H2,1H3,(H2,37,38,39,42).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 588.70 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 156869957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).