3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

C27H29F2N5O3 — CID 158794747

IUPAC3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCN1CCN(C(=O)N2CC(=O)c3c([nH]c(-c4ccncc4OCC(F)F)c3Cc3ccccc3)C2)CC1
InChIInChI=1S/C27H29F2N5O3/c1-32-9-11-33(12-10-32)27(36)34-15-21-25(22(35)16-34)20(13-18-5-3-2-4-6-18)26(31-21)19-7-8-30-14-23(19)37-17-24(28)29/h2-8,14,24,31H,9-13,15-17H2,1H3
InChIKeyISSNXZGHVFMLIQ-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.68
Rot. Bonds6

About 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 158794747) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID158794747
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCN1CCN(C(=O)N2CC(=O)c3c([nH]c(-c4ccncc4OCC(F)F)c3Cc3ccccc3)C2)CC1
InChIInChI=1S/C27H29F2N5O3/c1-32-9-11-33(12-10-32)27(36)34-15-21-25(22(35)16-34)20(13-18-5-3-2-4-6-18)26(31-21)19-7-8-30-14-23(19)37-17-24(28)29/h2-8,14,24,31H,9-13,15-17H2,1H3
InChIKeyISSNXZGHVFMLIQ-UHFFFAOYSA-N
XLogP3.68
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one with MolForge

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Related Compounds

methyl 3-benzyl-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 159503468
3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 160571581
3-benzyl-2-(3-ethoxy-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 147354196
3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 162605846
3-benzyl-6-(pyridine-3-carbonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 159896683
3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-N,N-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-sulfonamide
CID 129246644
methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129246424
cis-(1S,2S)-N-[4-[3-benzyl-6-(cyclopropanecarbonyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 159746949
2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 122442120
3-anilino-5-methyl-2-(3-phenylmethoxy-4-pyridinyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 122442108
N-[4-[3-benzyl-6-(dimethylsulfamoyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 161145489
3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160885842

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 158794747) is 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is CN1CCN(C(=O)N2CC(=O)c3c([nH]c(-c4ccncc4OCC(F)F)c3Cc3ccccc3)C2)CC1.
What is the InChIKey of 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is ISSNXZGHVFMLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-32-9-11-33(12-10-32)27(36)34-15-21-25(22(35)16-34)20(13-18-5-3-2-4-6-18)26(31-21)19-7-8-30-14-23(19)37-17-24(28)29/h2-8,14,24,31H,9-13,15-17H2,1H3.
What are the key properties of 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 509.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 158794747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).