2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C27H25ClF3N7O4S — CID 87101754

IUPAC2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2C#N)nc(Nc2nccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN7O2S.C2HF3O2/c1-31(2)23(34)15-8-16(29-22(9-15)30-25-28-6-7-36-25)12-32-13-18-10-17(32)14-33(18)24(35)19-4-3-5-21(26)20(19)11-27;3-2(4,5)1(6)7/h3-9,17-18H,10,12-14H2,1-2H3,(H,28,29,30);(H,6,7)/t17-,18-;/m0./s1
InChIKeyGBZRZRBQODQGSJ-APTPAJQOSA-N
MW636.06 g/mol
LogP4.24
Rot. Bonds6

About 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87101754) has the molecular formula C27H25ClF3N7O4S and a molecular weight of 636.06 g/mol. Its IUPAC name is 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87101754
Molecular FormulaC27H25ClF3N7O4S
Molecular Weight636.06 g/mol
Exact Mass635.13
IUPAC Name2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2C#N)nc(Nc2nccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN7O2S.C2HF3O2/c1-31(2)23(34)15-8-16(29-22(9-15)30-25-28-6-7-36-25)12-32-13-18-10-17(32)14-33(18)24(35)19-4-3-5-21(26)20(19)11-27;3-2(4,5)1(6)7/h3-9,17-18H,10,12-14H2,1-2H3,(H,28,29,30);(H,6,7)/t17-,18-;/m0./s1
InChIKeyGBZRZRBQODQGSJ-APTPAJQOSA-N
XLogP4.24
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.06
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87101754) is 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2C#N)nc(Nc2nccs2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBZRZRBQODQGSJ-APTPAJQOSA-N. The full InChI is InChI=1S/C25H24ClN7O2S.C2HF3O2/c1-31(2)23(34)15-8-16(29-22(9-15)30-25-28-6-7-36-25)12-32-13-18-10-17(32)14-33(18)24(35)19-4-3-5-21(26)20(19)11-27;3-2(4,5)1(6)7/h3-9,17-18H,10,12-14H2,1-2H3,(H,28,29,30);(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.06 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S)-5-(3-chloro-2-cyanobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87101754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).