N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C32H36F2N6O2 — CID 127052926

About N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 127052926) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 127052926
• Molecular Formula: C32H36F2N6O2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: C[C@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
• InChI: InChI=1S/C32H36F2N6O2/c1-20(22-15-23(33)18-24(34)16-22)21-3-6-29-28(17-21)31(38-37-29)36-32(41)27-5-4-26(40-11-9-39(2)10-12-40)19-30(27)35-25-7-13-42-14-8-25/h3-6,15-20,25,35H,7-14H2,1-2H3,(H2,36,37,38,41)/t20-/m0/s1
• InChIKey: DPQSQXGBMAXUAP-FQEVSTJZSA-N
• XLogP: 5.59
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 127052926) is N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is C[C@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1.

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

The InChIKey is DPQSQXGBMAXUAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-20(22-15-23(33)18-24(34)16-22)21-3-6-29-28(17-21)31(38-37-29)36-32(41)27-5-4-26(40-11-9-39(2)10-12-40)19-30(27)35-25-7-13-42-14-8-25/h3-6,15-20,25,35H,7-14H2,1-2H3,(H2,36,37,38,41)/t20-/m0/s1.

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

N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 574.68 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 127052926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).