4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

C26H27F3N4O — CID 174228949

IUPAC4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ncc3F)cc2F)C1=O
InChIInChI=1S/C26H27F3N4O/c1-6-33-13-19-15(25(33)34)7-8-30-24(19)32-14(2)16-9-21(28)17(10-20(16)27)18-11-23(26(3,4)5)31-12-22(18)29/h7-12,14H,6,13H2,1-5H3,(H,30,32)
InChIKeyNVMPGLZVKAIHHX-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.01
Rot. Bonds5

About 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174228949) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174228949
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ncc3F)cc2F)C1=O
InChIInChI=1S/C26H27F3N4O/c1-6-33-13-19-15(25(33)34)7-8-30-24(19)32-14(2)16-9-21(28)17(10-20(16)27)18-11-23(26(3,4)5)31-12-22(18)29/h7-12,14H,6,13H2,1-5H3,(H,30,32)
InChIKeyNVMPGLZVKAIHHX-UHFFFAOYSA-N
XLogP6.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174228949) is 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ncc3F)cc2F)C1=O.
What is the InChIKey of 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is NVMPGLZVKAIHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-6-33-13-19-15(25(33)34)7-8-30-24(19)32-14(2)16-9-21(28)17(10-20(16)27)18-11-23(26(3,4)5)31-12-22(18)29/h7-12,14H,6,13H2,1-5H3,(H,30,32).
What are the key properties of 4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 468.52 g/mol, XLogP of 6.01, 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-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174228949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).