N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide

C30H30F3N7O2 — CID 162677100

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
SMILESCN1CCN(Cc2ccc(NC(=O)CC(=O)Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N7O2/c1-39-12-14-40(15-13-39)19-20-5-6-22(16-25(20)30(31,32)33)35-28(41)18-29(42)36-23-7-9-24-26(37-38-27(24)17-23)10-8-21-4-2-3-11-34-21/h2-11,16-17H,12-15,18-19H2,1H3,(H,35,41)(H,36,42)(H,37,38)/b10-8+
InChIKeyZNYFPHPNAVYSFK-CSKARUKUSA-N
MW577.61 g/mol
LogP4.86
Rot. Bonds8

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide (PubChem CID 162677100) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
PubChem CID162677100
Molecular FormulaC30H30F3N7O2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
SMILESCN1CCN(Cc2ccc(NC(=O)CC(=O)Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N7O2/c1-39-12-14-40(15-13-39)19-20-5-6-22(16-25(20)30(31,32)33)35-28(41)18-29(42)36-23-7-9-24-26(37-38-27(24)17-23)10-8-21-4-2-3-11-34-21/h2-11,16-17H,12-15,18-19H2,1H3,(H,35,41)(H,36,42)(H,37,38)/b10-8+
InChIKeyZNYFPHPNAVYSFK-CSKARUKUSA-N
XLogP4.86
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide (CID 162677100) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide is CN1CCN(Cc2ccc(NC(=O)CC(=O)Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The InChIKey is ZNYFPHPNAVYSFK-CSKARUKUSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-39-12-14-40(15-13-39)19-20-5-6-22(16-25(20)30(31,32)33)35-28(41)18-29(42)36-23-7-9-24-26(37-38-27(24)17-23)10-8-21-4-2-3-11-34-21/h2-11,16-17H,12-15,18-19H2,1H3,(H,35,41)(H,36,42)(H,37,38)/b10-8+.
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide has a molecular weight of 577.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide is sourced from PubChem (CID 162677100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).