(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol

C23H24ClFN4O3 — CID 54673081

IUPAC(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C[C@H](O)CO)nc3C)cc12
InChIInChI=1S/C23H24ClFN4O3/c1-12(21-20(32-3)5-4-19(25)22(21)24)17-8-27-23-16(17)6-14(7-26-23)18-10-29(28-13(18)2)9-15(31)11-30/h4-8,10,12,15,30-31H,9,11H2,1-3H3,(H,26,27)/t12-,15-/m0/s1
InChIKeyPHAAFBKJJIIGLM-WFASDCNBSA-N
MW458.92 g/mol
LogP4.04
Rot. Bonds7

About (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol

(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 54673081) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
PubChem CID54673081
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C[C@H](O)CO)nc3C)cc12
InChIInChI=1S/C23H24ClFN4O3/c1-12(21-20(32-3)5-4-19(25)22(21)24)17-8-27-23-16(17)6-14(7-26-23)18-10-29(28-13(18)2)9-15(31)11-30/h4-8,10,12,15,30-31H,9,11H2,1-3H3,(H,26,27)/t12-,15-/m0/s1
InChIKeyPHAAFBKJJIIGLM-WFASDCNBSA-N
XLogP4.04
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol (CID 54673081) is (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C[C@H](O)CO)nc3C)cc12.
What is the InChIKey of (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is PHAAFBKJJIIGLM-WFASDCNBSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-12(21-20(32-3)5-4-19(25)22(21)24)17-8-27-23-16(17)6-14(7-26-23)18-10-29(28-13(18)2)9-15(31)11-30/h4-8,10,12,15,30-31H,9,11H2,1-3H3,(H,26,27)/t12-,15-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 458.92 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54673081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).