N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide

C30H29F3N6O2S — CID 169174331

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cncc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N6O2S/c1-2-38-7-9-39(10-8-38)19-20-5-6-24(14-26(20)30(31,32)33)36-29(41)23-13-25(18-35-17-23)37-28(40)22-12-21(15-34-16-22)27-4-3-11-42-27/h3-6,11-18H,2,7-10,19H2,1H3,(H,36,41)(H,37,40)
InChIKeyYRVNJWOPBJXGLY-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.87
Rot. Bonds8

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

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 169174331) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID169174331
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cncc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N6O2S/c1-2-38-7-9-39(10-8-38)19-20-5-6-24(14-26(20)30(31,32)33)36-29(41)23-13-25(18-35-17-23)37-28(40)22-12-21(15-34-16-22)27-4-3-11-42-27/h3-6,11-18H,2,7-10,19H2,1H3,(H,36,41)(H,37,40)
InChIKeyYRVNJWOPBJXGLY-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

Analyze N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide 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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 169174331) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cncc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is YRVNJWOPBJXGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-2-38-7-9-39(10-8-38)19-20-5-6-24(14-26(20)30(31,32)33)36-29(41)23-13-25(18-35-17-23)37-28(40)22-12-21(15-34-16-22)27-4-3-11-42-27/h3-6,11-18H,2,7-10,19H2,1H3,(H,36,41)(H,37,40).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 169174331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).