N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C31H29F2N5O4 — CID 59362488

IUPACN-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(C2=CNC3N=CC=CC23)c1
InChIInChI=1S/C31H29F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16,23,29,35H,15,17-18H2,1-2H3,(H,36,40)
InChIKeyYILWJMYVJWVRDF-UHFFFAOYSA-N
MW573.60 g/mol
LogP3.10
Rot. Bonds9

About N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362488) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362488
Molecular FormulaC31H29F2N5O4
Molecular Weight573.60 g/mol
Exact Mass573.22
IUPAC NameN-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(C2=CNC3N=CC=CC23)c1
InChIInChI=1S/C31H29F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16,23,29,35H,15,17-18H2,1-2H3,(H,36,40)
InChIKeyYILWJMYVJWVRDF-UHFFFAOYSA-N
XLogP3.10
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362488) is N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CN(C)C(=O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(C2=CNC3N=CC=CC23)c1.
What is the InChIKey of N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is YILWJMYVJWVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16,23,29,35H,15,17-18H2,1-2H3,(H,36,40).
What are the key properties of N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).