1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C23H23F3N6OS — CID 46841878

IUPAC1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C(C)(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H23F3N6OS/c1-13(19-11-28-21(34-19)31-15-7-5-14(6-8-15)23(24,25)26)30-20(33)16-9-18-17(10-27-16)29-12-32(18)22(2,3)4/h5-13H,1-4H3,(H,28,31)(H,30,33)
InChIKeyXCCMGCKFBPSOPR-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.90
Rot. Bonds5

About 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 46841878) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID46841878
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C(C)(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H23F3N6OS/c1-13(19-11-28-21(34-19)31-15-7-5-14(6-8-15)23(24,25)26)30-20(33)16-9-18-17(10-27-16)29-12-32(18)22(2,3)4/h5-13H,1-4H3,(H,28,31)(H,30,33)
InChIKeyXCCMGCKFBPSOPR-UHFFFAOYSA-N
XLogP5.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 46841878) is 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(NC(=O)c1cc2c(cn1)ncn2C(C)(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is XCCMGCKFBPSOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c1-13(19-11-28-21(34-19)31-15-7-5-14(6-8-15)23(24,25)26)30-20(33)16-9-18-17(10-27-16)29-12-32(18)22(2,3)4/h5-13H,1-4H3,(H,28,31)(H,30,33).
What are the key properties of 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 46841878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).