4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

C26H28F2N4O — CID 174228879

IUPAC4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2F)C1=O
InChIInChI=1S/C26H28F2N4O/c1-6-32-14-20-19(25(32)33)10-12-30-24(20)31-15(2)17-7-8-18(23(28)22(17)27)16-9-11-29-21(13-16)26(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,30,31)
InChIKeyFVJJWVUKSPIROB-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.87
Rot. Bonds5

About 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174228879) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174228879
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2F)C1=O
InChIInChI=1S/C26H28F2N4O/c1-6-32-14-20-19(25(32)33)10-12-30-24(20)31-15(2)17-7-8-18(23(28)22(17)27)16-9-11-29-21(13-16)26(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,30,31)
InChIKeyFVJJWVUKSPIROB-UHFFFAOYSA-N
XLogP5.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174228879) is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2F)C1=O.
What is the InChIKey of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is FVJJWVUKSPIROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O/c1-6-32-14-20-19(25(32)33)10-12-30-24(20)31-15(2)17-7-8-18(23(28)22(17)27)16-9-11-29-21(13-16)26(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,30,31).
What are the key properties of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 450.53 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).