(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid

C23H20ClF4N5O3S — CID 87538687

IUPAC(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1
InChIInChI=1S/C21H19ClFN5OS.C2HF3O2/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21;3-2(4,5)1(6)7/h1-8,14-15H,9-12H2,(H,24,25,26);(H,6,7)/t14-,15-;/m0./s1
InChIKeyLHHHIXFLGVOGDS-YYLIZZNMSA-N
MW557.96 g/mol
LogP4.81
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87538687) has the molecular formula C23H20ClF4N5O3S and a molecular weight of 557.96 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID87538687
Molecular FormulaC23H20ClF4N5O3S
Molecular Weight557.96 g/mol
Exact Mass557.09
IUPAC Name(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1
InChIInChI=1S/C21H19ClFN5OS.C2HF3O2/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21;3-2(4,5)1(6)7/h1-8,14-15H,9-12H2,(H,24,25,26);(H,6,7)/t14-,15-;/m0./s1
InChIKeyLHHHIXFLGVOGDS-YYLIZZNMSA-N
XLogP4.81
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 87538687) is (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LHHHIXFLGVOGDS-YYLIZZNMSA-N. The full InChI is InChI=1S/C21H19ClFN5OS.C2HF3O2/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21;3-2(4,5)1(6)7/h1-8,14-15H,9-12H2,(H,24,25,26);(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 557.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87538687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).