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

C26H23FN4O3 — CID 90420413

IUPACmethyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C26H23FN4O3/c1-33-23-6-5-17(27)14-20(23)18-7-11-28-24-21(18)15-22(30-24)16-8-12-31(13-9-16)25-19(26(32)34-2)4-3-10-29-25/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,28,30)
InChIKeyYTFKUHWTHCVUKO-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.85
Rot. Bonds5

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

methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate (PubChem CID 90420413) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate
PubChem CID90420413
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Namemethyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C26H23FN4O3/c1-33-23-6-5-17(27)14-20(23)18-7-11-28-24-21(18)15-22(30-24)16-8-12-31(13-9-16)25-19(26(32)34-2)4-3-10-29-25/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,28,30)
InChIKeyYTFKUHWTHCVUKO-UHFFFAOYSA-N
XLogP4.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 25218600
CID 25218600
CID 16750094
CID 16750094
CID 9819053
CID 9819053
CID 90411536
CID 90411536
CID 139035060
CID 139035060
CID 10386848
CID 10386848
CID 16739128
CID 16739128
CID 71581423
CID 71581423
CID 23625310
CID 23625310
CID 162650738
CID 162650738
CID 10027534
CID 10027534
CID 10154537
CID 10154537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate (CID 90420413) is methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate?
The InChIKey is YTFKUHWTHCVUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-33-23-6-5-17(27)14-20(23)18-7-11-28-24-21(18)15-22(30-24)16-8-12-31(13-9-16)25-19(26(32)34-2)4-3-10-29-25/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,28,30).
What are the key properties of methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90420413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).