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

C40H41F2N5O4 — CID 170214285

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

2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide (PubChem CID 170214285) has the molecular formula C40H41F2N5O4 and a molecular weight of 693.80 g/mol. Its IUPAC name is 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide
• PubChem CID: 170214285
• Molecular Formula: C40H41F2N5O4
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.31
• IUPAC Name: 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide
• SMILES: CC(=O)N(c1cc(N2CCC(OCc3ccccc3)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)C1CCOCC1
• InChI: InChI=1S/C40H41F2N5O4/c1-26(48)47(32-13-17-50-18-14-32)38-24-33(46-15-11-34(12-16-46)51-25-27-5-3-2-4-6-27)8-9-35(38)40(49)43-39-36-22-28(7-10-37(36)44-45-39)19-29-20-30(41)23-31(42)21-29/h2-10,20-24,32,34H,11-19,25H2,1H3,(H2,43,44,45,49)
• InChIKey: NNIVDJGFOASUKE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide (CID 170214285) is 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide.

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

The canonical SMILES for 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide is CC(=O)N(c1cc(N2CCC(OCc3ccccc3)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)C1CCOCC1.

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

The InChIKey is NNIVDJGFOASUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N5O4/c1-26(48)47(32-13-17-50-18-14-32)38-24-33(46-15-11-34(12-16-46)51-25-27-5-3-2-4-6-27)8-9-35(38)40(49)43-39-36-22-28(7-10-37(36)44-45-39)19-29-20-30(41)23-31(42)21-29/h2-10,20-24,32,34H,11-19,25H2,1H3,(H2,43,44,45,49).

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

2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide has a molecular weight of 693.80 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide is sourced from PubChem (CID 170214285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).