N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide

C29H30F3N7OS — CID 162664402

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5cnccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7OS/c1-38-11-13-39(14-12-38)19-20-2-3-21(16-25(20)29(30,31)32)35-28(40)8-15-41-23-5-6-24-26(36-37-27(24)17-23)7-4-22-18-33-9-10-34-22/h2-7,9-10,16-18H,8,11-15,19H2,1H3,(H,35,40)(H,36,37)/b7-4+
InChIKeyBTFIKTGGVWBTCR-QPJJXVBHSA-N
MW581.67 g/mol
LogP5.41
Rot. Bonds9

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide (PubChem CID 162664402) has the molecular formula C29H30F3N7OS and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide
PubChem CID162664402
Molecular FormulaC29H30F3N7OS
Molecular Weight581.67 g/mol
Exact Mass581.22
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5cnccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7OS/c1-38-11-13-39(14-12-38)19-20-2-3-21(16-25(20)29(30,31)32)35-28(40)8-15-41-23-5-6-24-26(36-37-27(24)17-23)7-4-22-18-33-9-10-34-22/h2-7,9-10,16-18H,8,11-15,19H2,1H3,(H,35,40)(H,36,37)/b7-4+
InChIKeyBTFIKTGGVWBTCR-QPJJXVBHSA-N
XLogP5.41
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide 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 N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide (CID 162664402) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide is CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5cnccn5)n[nH]c4c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide?
The InChIKey is BTFIKTGGVWBTCR-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H30F3N7OS/c1-38-11-13-39(14-12-38)19-20-2-3-21(16-25(20)29(30,31)32)35-28(40)8-15-41-23-5-6-24-26(36-37-27(24)17-23)7-4-22-18-33-9-10-34-22/h2-7,9-10,16-18H,8,11-15,19H2,1H3,(H,35,40)(H,36,37)/b7-4+.
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide has a molecular weight of 581.67 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyrazin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 162664402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).