3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide

C29H29F3N6O2 — CID 137353383

IUPAC3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H29F3N6O2/c1-19-3-6-22(15-21(19)7-4-20-5-10-26(33)34-17-20)27(39)35-36-28(40)23-8-9-24(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-6,8-10,15-17H,11-14,18H2,1-2H3,(H2,33,34)(H,35,39)(H,36,40)
InChIKeyQGVNCIOAOFRNMO-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.21
Rot. Bonds4

About 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide

3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide (PubChem CID 137353383) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide.

Molecular Properties

Compound Name3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide
PubChem CID137353383
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H29F3N6O2/c1-19-3-6-22(15-21(19)7-4-20-5-10-26(33)34-17-20)27(39)35-36-28(40)23-8-9-24(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-6,8-10,15-17H,11-14,18H2,1-2H3,(H2,33,34)(H,35,39)(H,36,40)
InChIKeyQGVNCIOAOFRNMO-UHFFFAOYSA-N
XLogP3.21
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide?
The IUPAC name of 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide (CID 137353383) is 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide.
What is the SMILES notation for 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide?
The canonical SMILES for 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1.
What is the InChIKey of 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide?
The InChIKey is QGVNCIOAOFRNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-19-3-6-22(15-21(19)7-4-20-5-10-26(33)34-17-20)27(39)35-36-28(40)23-8-9-24(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-6,8-10,15-17H,11-14,18H2,1-2H3,(H2,33,34)(H,35,39)(H,36,40).
What are the key properties of 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide?
3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide has a molecular weight of 550.59 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide is sourced from PubChem (CID 137353383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).