5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

C21H18ClF4N5O2S — CID 15950079

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C21H18ClF4N5O2S/c1-30-5-7-31(8-6-30)18-14(22)9-12(10-27-18)19(32)29-20-28-15(11-34-20)13-3-2-4-16(17(13)23)33-21(24,25)26/h2-4,9-11H,5-8H2,1H3,(H,28,29,32)
InChIKeyKVFNLNDTYWYNCD-UHFFFAOYSA-N
MW515.92 g/mol
LogP4.90
Rot. Bonds5

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 15950079) has the molecular formula C21H18ClF4N5O2S and a molecular weight of 515.92 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID15950079
Molecular FormulaC21H18ClF4N5O2S
Molecular Weight515.92 g/mol
Exact Mass515.08
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C21H18ClF4N5O2S/c1-30-5-7-31(8-6-30)18-14(22)9-12(10-27-18)19(32)29-20-28-15(11-34-20)13-3-2-4-16(17(13)23)33-21(24,25)26/h2-4,9-11H,5-8H2,1H3,(H,28,29,32)
InChIKeyKVFNLNDTYWYNCD-UHFFFAOYSA-N
XLogP4.90
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 15950079) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is KVFNLNDTYWYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2S/c1-30-5-7-31(8-6-30)18-14(22)9-12(10-27-18)19(32)29-20-28-15(11-34-20)13-3-2-4-16(17(13)23)33-21(24,25)26/h2-4,9-11H,5-8H2,1H3,(H,28,29,32).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 15950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).