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

C27H28FN5O3 — CID 90419951

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)c(C#N)c12
InChIInChI=1S/C27H28FN5O3/c1-36-23-5-4-18(28)13-21(23)20-6-9-30-27-25(20)22(14-29)26(31-27)17-7-11-32(12-8-17)15-24(35)33-10-2-3-19(33)16-34/h4-7,9,13,19,34H,2-3,8,10-12,15-16H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyQBQYJKOLUACTDE-IBGZPJMESA-N
MW489.55 g/mol
LogP3.32
Rot. Bonds6

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

4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 90419951) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID90419951
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)c(C#N)c12
InChIInChI=1S/C27H28FN5O3/c1-36-23-5-4-18(28)13-21(23)20-6-9-30-27-25(20)22(14-29)26(31-27)17-7-11-32(12-8-17)15-24(35)33-10-2-3-19(33)16-34/h4-7,9,13,19,34H,2-3,8,10-12,15-16H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyQBQYJKOLUACTDE-IBGZPJMESA-N
XLogP3.32
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 90419951) is 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)c(C#N)c12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is QBQYJKOLUACTDE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-36-23-5-4-18(28)13-21(23)20-6-9-30-27-25(20)22(14-29)26(31-27)17-7-11-32(12-8-17)15-24(35)33-10-2-3-19(33)16-34/h4-7,9,13,19,34H,2-3,8,10-12,15-16H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 489.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 90419951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).