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

C26H23FN4O — CID 122629342

IUPAC2-fluoro-4-[5-(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)c(F)c2)cc1
InChIInChI=1S/C26H23FN4O/c1-32-21-6-4-18(5-7-21)26-22(19-2-3-20(14-28)23(27)12-19)13-25-24(30-26)9-11-31(25)16-17-8-10-29-15-17/h2-7,9,11-13,17,29H,8,10,15-16H2,1H3/t17-/m0/s1
InChIKeyYKBRXFRVZCMNTG-KRWDZBQOSA-N
MW426.50 g/mol
LogP5.00
Rot. Bonds5

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

2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 122629342) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID122629342
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name2-fluoro-4-[5-(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)c(F)c2)cc1
InChIInChI=1S/C26H23FN4O/c1-32-21-6-4-18(5-7-21)26-22(19-2-3-20(14-28)23(27)12-19)13-25-24(30-26)9-11-31(25)16-17-8-10-29-15-17/h2-7,9,11-13,17,29H,8,10,15-16H2,1H3/t17-/m0/s1
InChIKeyYKBRXFRVZCMNTG-KRWDZBQOSA-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 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 122629342) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(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)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is YKBRXFRVZCMNTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-32-21-6-4-18(5-7-21)26-22(19-2-3-20(14-28)23(27)12-19)13-25-24(30-26)9-11-31(25)16-17-8-10-29-15-17/h2-7,9,11-13,17,29H,8,10,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
2-fluoro-4-[5-(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 2-fluoro-4-[5-(4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 122629342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).