N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide

C28H23F3N6O3 — CID 155046798

IUPACN-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide
SMILESCN1CCc2[nH]c(-c3ccnc(NC(=O)C(NC=O)c4ccc(F)cc4)c3)c(Nc3cccc(F)c3F)c2C1=O
InChIInChI=1S/C28H23F3N6O3/c1-37-12-10-19-22(28(37)40)26(35-20-4-2-3-18(30)23(20)31)24(34-19)16-9-11-32-21(13-16)36-27(39)25(33-14-38)15-5-7-17(29)8-6-15/h2-9,11,13-14,25,34-35H,10,12H2,1H3,(H,33,38)(H,32,36,39)
InChIKeyNEYUDULYPYJXSH-UHFFFAOYSA-N
MW548.53 g/mol
LogP4.29
Rot. Bonds8

About N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide

N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide (PubChem CID 155046798) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide.

Molecular Properties

Compound NameN-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide
PubChem CID155046798
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC NameN-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide
SMILESCN1CCc2[nH]c(-c3ccnc(NC(=O)C(NC=O)c4ccc(F)cc4)c3)c(Nc3cccc(F)c3F)c2C1=O
InChIInChI=1S/C28H23F3N6O3/c1-37-12-10-19-22(28(37)40)26(35-20-4-2-3-18(30)23(20)31)24(34-19)16-9-11-32-21(13-16)36-27(39)25(33-14-38)15-5-7-17(29)8-6-15/h2-9,11,13-14,25,34-35H,10,12H2,1H3,(H,33,38)(H,32,36,39)
InChIKeyNEYUDULYPYJXSH-UHFFFAOYSA-N
XLogP4.29
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide?
The IUPAC name of N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide (CID 155046798) is N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide.
What is the SMILES notation for N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide?
The canonical SMILES for N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide is CN1CCc2[nH]c(-c3ccnc(NC(=O)C(NC=O)c4ccc(F)cc4)c3)c(Nc3cccc(F)c3F)c2C1=O.
What is the InChIKey of N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide?
The InChIKey is NEYUDULYPYJXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-37-12-10-19-22(28(37)40)26(35-20-4-2-3-18(30)23(20)31)24(34-19)16-9-11-32-21(13-16)36-27(39)25(33-14-38)15-5-7-17(29)8-6-15/h2-9,11,13-14,25,34-35H,10,12H2,1H3,(H,33,38)(H,32,36,39).
What are the key properties of N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide?
N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide has a molecular weight of 548.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,3-difluoroanilino)-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)-2-formamidoacetamide is sourced from PubChem (CID 155046798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).