4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

C27H29F3N4O — CID 174228791

IUPAC4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(Nc1nccc2c1CN(C(CF)CF)C2=O)c1ccc(-c2ccnc(C(C)(C)C)c2)c(F)c1
InChIInChI=1S/C27H29F3N4O/c1-16(33-25-22-15-34(19(13-28)14-29)26(35)21(22)8-10-32-25)17-5-6-20(23(30)11-17)18-7-9-31-24(12-18)27(2,3)4/h5-12,16,19H,13-15H2,1-4H3,(H,32,33)
InChIKeyXBKUJYGJRSHPRD-UHFFFAOYSA-N
MW482.55 g/mol
LogP6.02
Rot. Bonds7

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

4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174228791) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174228791
Molecular FormulaC27H29F3N4O
Molecular Weight482.55 g/mol
Exact Mass482.23
IUPAC Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(Nc1nccc2c1CN(C(CF)CF)C2=O)c1ccc(-c2ccnc(C(C)(C)C)c2)c(F)c1
InChIInChI=1S/C27H29F3N4O/c1-16(33-25-22-15-34(19(13-28)14-29)26(35)21(22)8-10-32-25)17-5-6-20(23(30)11-17)18-7-9-31-24(12-18)27(2,3)4/h5-12,16,19H,13-15H2,1-4H3,(H,32,33)
InChIKeyXBKUJYGJRSHPRD-UHFFFAOYSA-N
XLogP6.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174228791) is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is CC(Nc1nccc2c1CN(C(CF)CF)C2=O)c1ccc(-c2ccnc(C(C)(C)C)c2)c(F)c1.
What is the InChIKey of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is XBKUJYGJRSHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c1-16(33-25-22-15-34(19(13-28)14-29)26(35)21(22)8-10-32-25)17-5-6-20(23(30)11-17)18-7-9-31-24(12-18)27(2,3)4/h5-12,16,19H,13-15H2,1-4H3,(H,32,33).
What are the key properties of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 482.55 g/mol, XLogP of 6.02, 7 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)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174228791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).