N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide

C28H29F3N6O2 — CID 25175059

About N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175059) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25175059
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-36-8-10-37(11-9-36)21-3-4-22(25(16-21)32-7-6-29)28(39)33-27-23-14-17(2-5-24(23)34-35-27)26(38)18-12-19(30)15-20(31)13-18/h2-5,12-16,26,32,38H,6-11H2,1H3,(H2,33,34,35,39)
• InChIKey: DGSLEEMFLURACX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 96.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25175059) is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is DGSLEEMFLURACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-36-8-10-37(11-9-36)21-3-4-22(25(16-21)32-7-6-29)28(39)33-27-23-14-17(2-5-24(23)34-35-27)26(38)18-12-19(30)15-20(31)13-18/h2-5,12-16,26,32,38H,6-11H2,1H3,(H2,33,34,35,39).

What are the key properties of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 538.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).