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

C24H22F3N7O2S — CID 88575163

IUPAC1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(=O)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C24H22F3N7O2S/c1-13(21-9-29-23(37-21)32-16-5-3-15(4-6-16)24(25,26)27)31-22(36)18-7-20-19(8-28-18)30-12-34(20)17-10-33(11-17)14(2)35/h3-9,12-13,17H,10-11H2,1-2H3,(H,29,32)(H,31,36)/t13-/m1/s1
InChIKeyRXZVBGHBBZXPAE-CYBMUJFWSA-N
MW529.55 g/mol
LogP4.54
Rot. Bonds6

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

1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 88575163) has the molecular formula C24H22F3N7O2S and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID88575163
Molecular FormulaC24H22F3N7O2S
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC Name1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(=O)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C24H22F3N7O2S/c1-13(21-9-29-23(37-21)32-16-5-3-15(4-6-16)24(25,26)27)31-22(36)18-7-20-19(8-28-18)30-12-34(20)17-10-33(11-17)14(2)35/h3-9,12-13,17H,10-11H2,1-2H3,(H,29,32)(H,31,36)/t13-/m1/s1
InChIKeyRXZVBGHBBZXPAE-CYBMUJFWSA-N
XLogP4.54
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 88575163) is 1-(1-acetylazetidin-3-yl)-N-[(1R)-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-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(=O)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is RXZVBGHBBZXPAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22F3N7O2S/c1-13(21-9-29-23(37-21)32-16-5-3-15(4-6-16)24(25,26)27)31-22(36)18-7-20-19(8-28-18)30-12-34(20)17-10-33(11-17)14(2)35/h3-9,12-13,17H,10-11H2,1-2H3,(H,29,32)(H,31,36)/t13-/m1/s1.
What are the key properties of 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 88575163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).