methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate

C26H26FN5O3 — CID 90419552

IUPACmethyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)cn1
InChIInChI=1S/C26H26FN5O3/c1-16(26(33)35-3)32-15-19(14-29-32)31-10-7-17(8-11-31)23-13-22-20(6-9-28-25(22)30-23)21-12-18(27)4-5-24(21)34-2/h4-7,9,12-16H,8,10-11H2,1-3H3,(H,28,30)
InChIKeyQSKUTKKPRVBVCO-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.60
Rot. Bonds6

About methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate

methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate (PubChem CID 90419552) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate
PubChem CID90419552
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Namemethyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)cn1
InChIInChI=1S/C26H26FN5O3/c1-16(26(33)35-3)32-15-19(14-29-32)31-10-7-17(8-11-31)23-13-22-20(6-9-28-25(22)30-23)21-12-18(27)4-5-24(21)34-2/h4-7,9,12-16H,8,10-11H2,1-3H3,(H,28,30)
InChIKeyQSKUTKKPRVBVCO-UHFFFAOYSA-N
XLogP4.60
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate (CID 90419552) is methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate is COC(=O)C(C)n1cc(N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)cn1.
What is the InChIKey of methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate?
The InChIKey is QSKUTKKPRVBVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16(26(33)35-3)32-15-19(14-29-32)31-10-7-17(8-11-31)23-13-22-20(6-9-28-25(22)30-23)21-12-18(27)4-5-24(21)34-2/h4-7,9,12-16H,8,10-11H2,1-3H3,(H,28,30).
What are the key properties of methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate?
methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate has a molecular weight of 475.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 90419552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).