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

C31H28ClF4N5O2S — CID 169174338

IUPACN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(Cl)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF4N5O2S/c1-2-40-7-9-41(10-8-40)18-19-5-6-22(14-25(19)31(34,35)36)38-30(43)24-13-23(15-26(32)28(24)33)39-29(42)21-12-20(16-37-17-21)27-4-3-11-44-27/h3-6,11-17H,2,7-10,18H2,1H3,(H,38,43)(H,39,42)
InChIKeyBRYHWJHREIXLNO-UHFFFAOYSA-N
MW646.11 g/mol
LogP7.26
Rot. Bonds8

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

N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 169174338) has the molecular formula C31H28ClF4N5O2S and a molecular weight of 646.11 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID169174338
Molecular FormulaC31H28ClF4N5O2S
Molecular Weight646.11 g/mol
Exact Mass645.16
IUPAC NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(Cl)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF4N5O2S/c1-2-40-7-9-41(10-8-40)18-19-5-6-22(14-25(19)31(34,35)36)38-30(43)24-13-23(15-26(32)28(24)33)39-29(42)21-12-20(16-37-17-21)27-4-3-11-44-27/h3-6,11-17H,2,7-10,18H2,1H3,(H,38,43)(H,39,42)
InChIKeyBRYHWJHREIXLNO-UHFFFAOYSA-N
XLogP7.26
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.11
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde
CID 144863547
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556290
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146476060
N-(3,4-dichlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230698
5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476035
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556341
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 169174338) is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(Cl)c3F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is BRYHWJHREIXLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N5O2S/c1-2-40-7-9-41(10-8-40)18-19-5-6-22(14-25(19)31(34,35)36)38-30(43)24-13-23(15-26(32)28(24)33)39-29(42)21-12-20(16-37-17-21)27-4-3-11-44-27/h3-6,11-17H,2,7-10,18H2,1H3,(H,38,43)(H,39,42).
What are the key properties of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 646.11 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 169174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).