N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide

C30H29F3N6O2S — CID 169174361

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccnc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N6O2S/c1-2-38-9-11-39(12-10-38)19-21-5-6-24(16-25(21)30(31,32)33)36-28(40)20-7-8-35-27(15-20)37-29(41)23-14-22(17-34-18-23)26-4-3-13-42-26/h3-8,13-18H,2,9-12,19H2,1H3,(H,36,40)(H,35,37,41)
InChIKeyCKXIEOTUAXCEKE-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.87
Rot. Bonds8

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide (PubChem CID 169174361) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide
PubChem CID169174361
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccnc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N6O2S/c1-2-38-9-11-39(12-10-38)19-21-5-6-24(16-25(21)30(31,32)33)36-28(40)20-7-8-35-27(15-20)37-29(41)23-14-22(17-34-18-23)26-4-3-13-42-26/h3-8,13-18H,2,9-12,19H2,1H3,(H,36,40)(H,35,37,41)
InChIKeyCKXIEOTUAXCEKE-UHFFFAOYSA-N
XLogP5.87
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide (CID 169174361) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccnc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide?
The InChIKey is CKXIEOTUAXCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-2-38-9-11-39(12-10-38)19-21-5-6-24(16-25(21)30(31,32)33)36-28(40)20-7-8-35-27(15-20)37-29(41)23-14-22(17-34-18-23)26-4-3-13-42-26/h3-8,13-18H,2,9-12,19H2,1H3,(H,36,40)(H,35,37,41).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 169174361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).