(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

C25H28ClFN4O3 — CID 58516035

IUPAC(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12
InChIInChI=1S/C25H28ClFN4O3/c1-5-34-21-7-6-20(27)24(26)22(21)13(2)19-10-29-25-18(19)8-16(9-28-25)23-14(3)30-31(15(23)4)11-17(33)12-32/h6-10,13,17,32-33H,5,11-12H2,1-4H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyHRGQFMQVFILQND-SUMWQHHRSA-N
MW486.98 g/mol
LogP4.74
Rot. Bonds8

About (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (PubChem CID 58516035) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
PubChem CID58516035
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12
InChIInChI=1S/C25H28ClFN4O3/c1-5-34-21-7-6-20(27)24(26)22(21)13(2)19-10-29-25-18(19)8-16(9-28-25)23-14(3)30-31(15(23)4)11-17(33)12-32/h6-10,13,17,32-33H,5,11-12H2,1-4H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyHRGQFMQVFILQND-SUMWQHHRSA-N
XLogP4.74
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (CID 58516035) is (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is CCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12.
What is the InChIKey of (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is HRGQFMQVFILQND-SUMWQHHRSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-5-34-21-7-6-20(27)24(26)22(21)13(2)19-10-29-25-18(19)8-16(9-28-25)23-14(3)30-31(15(23)4)11-17(33)12-32/h6-10,13,17,32-33H,5,11-12H2,1-4H3,(H,28,29)/t13-,17+/m0/s1.
What are the key properties of (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 486.98 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 58516035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).