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

C26H22F2N4O — CID 122629340

IUPAC2-fluoro-4-[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)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N4O/c1-33-25-5-4-18(11-22(25)28)26-20(17-2-3-19(13-29)21(27)10-17)12-24-23(31-26)7-9-32(24)15-16-6-8-30-14-16/h2-5,7,9-12,16,30H,6,8,14-15H2,1H3/t16-/m0/s1
InChIKeyWPVOPJWYYVEJHN-INIZCTEOSA-N
MW444.49 g/mol
LogP5.14
Rot. Bonds5

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

2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 122629340) has the molecular formula C26H22F2N4O and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID122629340
Molecular FormulaC26H22F2N4O
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-fluoro-4-[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)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N4O/c1-33-25-5-4-18(11-22(25)28)26-20(17-2-3-19(13-29)21(27)10-17)12-24-23(31-26)7-9-32(24)15-16-6-8-30-14-16/h2-5,7,9-12,16,30H,6,8,14-15H2,1H3/t16-/m0/s1
InChIKeyWPVOPJWYYVEJHN-INIZCTEOSA-N
XLogP5.14
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.14
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-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 122629340) is 2-fluoro-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 2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-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)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is WPVOPJWYYVEJHN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F2N4O/c1-33-25-5-4-18(11-22(25)28)26-20(17-2-3-19(13-29)21(27)10-17)12-24-23(31-26)7-9-32(24)15-16-6-8-30-14-16/h2-5,7,9-12,16,30H,6,8,14-15H2,1H3/t16-/m0/s1.
What are the key properties of 2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
2-fluoro-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 444.49 g/mol, XLogP of 5.14, 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-(3-fluoro-4-methoxyphenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 122629340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).