3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C21H17ClF4N4O — CID 54675131

IUPAC3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C(F)(F)F)cc12
InChIInChI=1S/C21H17ClF4N4O/c1-10(17-16(31-3)5-4-15(23)18(17)22)13-8-28-20-12(13)6-11(7-27-20)14-9-30(2)29-19(14)21(24,25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyXHFNTCFCINWXNO-JTQLQIEISA-N
MW452.84 g/mol
LogP5.94
Rot. Bonds4

About 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54675131) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID54675131
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C(F)(F)F)cc12
InChIInChI=1S/C21H17ClF4N4O/c1-10(17-16(31-3)5-4-15(23)18(17)22)13-8-28-20-12(13)6-11(7-27-20)14-9-30(2)29-19(14)21(24,25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyXHFNTCFCINWXNO-JTQLQIEISA-N
XLogP5.94
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 54675131) is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C(F)(F)F)cc12.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XHFNTCFCINWXNO-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c1-10(17-16(31-3)5-4-15(23)18(17)22)13-8-28-20-12(13)6-11(7-27-20)14-9-30(2)29-19(14)21(24,25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 452.84 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54675131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).