4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide

C49H38F4N10O9 — CID 87557460

IUPAC4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide
SMILESCN1CCN(C(=O)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c([N+](=O)[O-])c2)CC1.O=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C27H24F2N6O4.C22H14F2N4O5/c1-33-6-8-34(9-7-33)27(37)18-3-4-21(24(14-18)35(38)39)26(36)30-25-22-13-16(2-5-23(22)31-32-25)10-17-11-19(28)15-20(29)12-17;23-14-6-12(7-15(24)10-14)5-11-1-4-18-17(8-11)20(27-26-18)25-21(29)16-3-2-13(22(30)31)9-19(16)28(32)33/h2-5,11-15H,6-10H2,1H3,(H2,30,31,32,36);1-4,6-10H,5H2,(H,30,31)(H2,25,26,27,29)
InChIKeyQGPHWFXEWBWDMU-UHFFFAOYSA-N
MW986.90 g/mol
LogP8.27
Rot. Bonds12

About 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide

4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide (PubChem CID 87557460) has the molecular formula C49H38F4N10O9 and a molecular weight of 986.90 g/mol. Its IUPAC name is 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide
PubChem CID87557460
Molecular FormulaC49H38F4N10O9
Molecular Weight986.90 g/mol
Exact Mass986.28
IUPAC Name4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide
SMILESCN1CCN(C(=O)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c([N+](=O)[O-])c2)CC1.O=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C27H24F2N6O4.C22H14F2N4O5/c1-33-6-8-34(9-7-33)27(37)18-3-4-21(24(14-18)35(38)39)26(36)30-25-22-13-16(2-5-23(22)31-32-25)10-17-11-19(28)15-20(29)12-17;23-14-6-12(7-15(24)10-14)5-11-1-4-18-17(8-11)20(27-26-18)25-21(29)16-3-2-13(22(30)31)9-19(16)28(32)33/h2-5,11-15H,6-10H2,1H3,(H2,30,31,32,36);1-4,6-10H,5H2,(H,30,31)(H2,25,26,27,29)
InChIKeyQGPHWFXEWBWDMU-UHFFFAOYSA-N
XLogP8.27
TPSA262.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.90
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide?
The IUPAC name of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide (CID 87557460) is 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide.
What is the SMILES notation for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide?
The canonical SMILES for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide is CN1CCN(C(=O)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c([N+](=O)[O-])c2)CC1.O=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide?
The InChIKey is QGPHWFXEWBWDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4.C22H14F2N4O5/c1-33-6-8-34(9-7-33)27(37)18-3-4-21(24(14-18)35(38)39)26(36)30-25-22-13-16(2-5-23(22)31-32-25)10-17-11-19(28)15-20(29)12-17;23-14-6-12(7-15(24)10-14)5-11-1-4-18-17(8-11)20(27-26-18)25-21(29)16-3-2-13(22(30)31)9-19(16)28(32)33/h2-5,11-15H,6-10H2,1H3,(H2,30,31,32,36);1-4,6-10H,5H2,(H,30,31)(H2,25,26,27,29).
What are the key properties of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide?
4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide has a molecular weight of 986.90 g/mol, XLogP of 8.27, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide is sourced from PubChem (CID 87557460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).