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

C33H38F2N6O4S — CID 59437047

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide (PubChem CID 59437047) has the molecular formula C33H38F2N6O4S and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 59437047
• Molecular Formula: C33H38F2N6O4S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
• SMILES: CN(CCN1CCCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
• InChI: InChI=1S/C33H38F2N6O4S/c1-40(13-14-41-11-3-2-4-12-41)25-5-7-28(31(20-25)36-24-9-15-45-16-10-24)33(42)37-32-29-21-26(6-8-30(29)38-39-32)46(43,44)27-18-22(34)17-23(35)19-27/h5-8,17-21,24,36H,2-4,9-16H2,1H3,(H2,37,38,39,42)
• InChIKey: XNDJNMVUISSMMG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide (CID 59437047) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide is CN(CCN1CCCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1.

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

The InChIKey is XNDJNMVUISSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O4S/c1-40(13-14-41-11-3-2-4-12-41)25-5-7-28(31(20-25)36-24-9-15-45-16-10-24)33(42)37-32-29-21-26(6-8-30(29)38-39-32)46(43,44)27-18-22(34)17-23(35)19-27/h5-8,17-21,24,36H,2-4,9-16H2,1H3,(H2,37,38,39,42).

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 652.77 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).