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

C23H23FN4O3 — CID 90419571

IUPAC2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)c(C#N)c12
InChIInChI=1S/C23H23FN4O3/c1-31-20-3-2-15(24)10-18(20)17-4-7-26-23-21(17)19(11-25)22(27-23)14-5-8-28(9-6-14)12-16(30)13-29/h2-5,7,10,16,29-30H,6,8-9,12-13H2,1H3,(H,26,27)
InChIKeyJFCNMAFUWCNQES-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.69
Rot. Bonds6

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

2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 90419571) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID90419571
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)c(C#N)c12
InChIInChI=1S/C23H23FN4O3/c1-31-20-3-2-15(24)10-18(20)17-4-7-26-23-21(17)19(11-25)22(27-23)14-5-8-28(9-6-14)12-16(30)13-29/h2-5,7,10,16,29-30H,6,8-9,12-13H2,1H3,(H,26,27)
InChIKeyJFCNMAFUWCNQES-UHFFFAOYSA-N
XLogP2.69
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 90419571) is 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)c(C#N)c12.
What is the InChIKey of 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is JFCNMAFUWCNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-20-3-2-15(24)10-18(20)17-4-7-26-23-21(17)19(11-25)22(27-23)14-5-8-28(9-6-14)12-16(30)13-29/h2-5,7,10,16,29-30H,6,8-9,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 90419571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).