2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide

C26H24FN5O2 — CID 122507181

IUPAC2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H24FN5O2/c1-4-29-25(34)26(2,3)16-8-10-17(11-9-16)31-20-12-19(32-21-14-30-24(33)23(20)21)22-15(13-28)6-5-7-18(22)27/h5-12H,4,14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyUHDUUSHCMVQLDP-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide

2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide (PubChem CID 122507181) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
PubChem CID122507181
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H24FN5O2/c1-4-29-25(34)26(2,3)16-8-10-17(11-9-16)31-20-12-19(32-21-14-30-24(33)23(20)21)22-15(13-28)6-5-7-18(22)27/h5-12H,4,14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyUHDUUSHCMVQLDP-UHFFFAOYSA-N
XLogP4.16
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide (CID 122507181) is 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide is CCNC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide?
The InChIKey is UHDUUSHCMVQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-4-29-25(34)26(2,3)16-8-10-17(11-9-16)31-20-12-19(32-21-14-30-24(33)23(20)21)22-15(13-28)6-5-7-18(22)27/h5-12H,4,14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32).
What are the key properties of 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide?
2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide has a molecular weight of 457.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 122507181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).