N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide

C30H37F3N4O2 — CID 11497577

About N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide

N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide (PubChem CID 11497577) has the molecular formula C30H37F3N4O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide
• PubChem CID: 11497577
• Molecular Formula: C30H37F3N4O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide
• SMILES: Cn1cc2c(n1)CCC(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)CF)(c1cccc(C(C)(C)C)c1)C2
• InChI: InChI=1S/C30H37F3N4O2/c1-29(2,3)21-6-5-7-22(13-21)30(9-8-25-20(15-30)18-37(4)36-25)34-17-27(38)26(35-28(39)16-31)12-19-10-23(32)14-24(33)11-19/h5-7,10-11,13-14,18,26-27,34,38H,8-9,12,15-17H2,1-4H3,(H,35,39)
• InChIKey: SVCCYLCYAFXTAY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide (CID 11497577) is N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide.

What is the SMILES notation for N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The canonical SMILES for N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide is Cn1cc2c(n1)CCC(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)CF)(c1cccc(C(C)(C)C)c1)C2.

What is the InChIKey of N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The InChIKey is SVCCYLCYAFXTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2/c1-29(2,3)21-6-5-7-22(13-21)30(9-8-25-20(15-30)18-37(4)36-25)34-17-27(38)26(35-28(39)16-31)12-19-10-23(32)14-24(33)11-19/h5-7,10-11,13-14,18,26-27,34,38H,8-9,12,15-17H2,1-4H3,(H,35,39).

What are the key properties of N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide?

N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide has a molecular weight of 542.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide is sourced from PubChem (CID 11497577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).