5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide

C25H25ClF4N6O2S — CID 15948977

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)NC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C25H25ClF4N6O2S/c1-14(2)32-20(37)12-35-6-8-36(9-7-35)22-18(26)10-15(11-31-22)23(38)34-24-33-19(13-39-24)16-4-3-5-17(21(16)27)25(28,29)30/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyDEBCXXXNYPSZOK-UHFFFAOYSA-N
MW585.03 g/mol
LogP4.92
Rot. Bonds7

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 15948977) has the molecular formula C25H25ClF4N6O2S and a molecular weight of 585.03 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID15948977
Molecular FormulaC25H25ClF4N6O2S
Molecular Weight585.03 g/mol
Exact Mass584.14
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)NC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C25H25ClF4N6O2S/c1-14(2)32-20(37)12-35-6-8-36(9-7-35)22-18(26)10-15(11-31-22)23(38)34-24-33-19(13-39-24)16-4-3-5-17(21(16)27)25(28,29)30/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyDEBCXXXNYPSZOK-UHFFFAOYSA-N
XLogP4.92
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.03
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide (CID 15948977) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide is CC(C)NC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is DEBCXXXNYPSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N6O2S/c1-14(2)32-20(37)12-35-6-8-36(9-7-35)22-18(26)10-15(11-31-22)23(38)34-24-33-19(13-39-24)16-4-3-5-17(21(16)27)25(28,29)30/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,32,37)(H,33,34,38).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 585.03 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15948977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).