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

C32H32F3N5O3S — CID 24816522

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O3S/c1-3-39-8-10-40(11-9-39)20-21-6-7-25(17-28(21)32(33,34)35)37-30(41)22-14-26(16-27(15-22)43-2)38-31(42)24-13-23(18-36-19-24)29-5-4-12-44-29/h4-7,12-19H,3,8-11,20H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyCPTHLCALGNOEEX-UHFFFAOYSA-N
MW623.70 g/mol
LogP6.48
Rot. Bonds9

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 24816522) has the molecular formula C32H32F3N5O3S and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID24816522
Molecular FormulaC32H32F3N5O3S
Molecular Weight623.70 g/mol
Exact Mass623.22
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O3S/c1-3-39-8-10-40(11-9-39)20-21-6-7-25(17-28(21)32(33,34)35)37-30(41)22-14-26(16-27(15-22)43-2)38-31(42)24-13-23(18-36-19-24)29-5-4-12-44-29/h4-7,12-19H,3,8-11,20H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyCPTHLCALGNOEEX-UHFFFAOYSA-N
XLogP6.48
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-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-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 24816522) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is CPTHLCALGNOEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3S/c1-3-39-8-10-40(11-9-39)20-21-6-7-25(17-28(21)32(33,34)35)37-30(41)22-14-26(16-27(15-22)43-2)38-31(42)24-13-23(18-36-19-24)29-5-4-12-44-29/h4-7,12-19H,3,8-11,20H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 623.70 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 24816522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).