4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C26H23FN4O — CID 122621395

IUPAC4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCOc1ccc(-c2nc3ccn(C[C@H]4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C26H23FN4O/c1-32-25-7-6-20(12-22(25)27)26-21(19-4-2-17(14-28)3-5-19)13-24-23(30-26)9-11-31(24)16-18-8-10-29-15-18/h2-7,9,11-13,18,29H,8,10,15-16H2,1H3/t18-/m0/s1
InChIKeyLWGMFZJKYFASHV-SFHVURJKSA-N
MW426.50 g/mol
LogP5.00
Rot. Bonds5

About 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 122621395) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID122621395
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCOc1ccc(-c2nc3ccn(C[C@H]4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C26H23FN4O/c1-32-25-7-6-20(12-22(25)27)26-21(19-4-2-17(14-28)3-5-19)13-24-23(30-26)9-11-31(24)16-18-8-10-29-15-18/h2-7,9,11-13,18,29H,8,10,15-16H2,1H3/t18-/m0/s1
InChIKeyLWGMFZJKYFASHV-SFHVURJKSA-N
XLogP5.00
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 122621395) is 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is COc1ccc(-c2nc3ccn(C[C@H]4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is LWGMFZJKYFASHV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-32-25-7-6-20(12-22(25)27)26-21(19-4-2-17(14-28)3-5-19)13-24-23(30-26)9-11-31(24)16-18-8-10-29-15-18/h2-7,9,11-13,18,29H,8,10,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 122621395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).