1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one

C27H21F2N3O3S — CID 148669652

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one
SMILESO=C(CCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N3O3S/c28-22-6-3-16(11-23(22)29)14-32-9-1-2-19(27(32)35)24(34)7-4-18-5-8-25(36-18)21-13-31-26-20(21)10-17(15-33)12-30-26/h1-3,5-6,8-13,33H,4,7,14-15H2,(H,30,31)
InChIKeyNPLHWTQKQWHFAY-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.09
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one

1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one (PubChem CID 148669652) has the molecular formula C27H21F2N3O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one
PubChem CID148669652
Molecular FormulaC27H21F2N3O3S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one
SMILESO=C(CCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N3O3S/c28-22-6-3-16(11-23(22)29)14-32-9-1-2-19(27(32)35)24(34)7-4-18-5-8-25(36-18)21-13-31-26-20(21)10-17(15-33)12-30-26/h1-3,5-6,8-13,33H,4,7,14-15H2,(H,30,31)
InChIKeyNPLHWTQKQWHFAY-UHFFFAOYSA-N
XLogP5.09
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 91800588
N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide
CID 91800604
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
CID 24861008
3-[5-({[1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-methyl)-thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid ethylamide
CID 59362332
3-[5-({[1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-methyl)-thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 59362355
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-hydroxymethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 59362364
(R)-3-{[1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-propionic acid
CID 59362416
3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59362417
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-propylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362423
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-ethylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362502
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-dimethylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362522
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid [5-(5-hydroxymethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-ylmethyl]-amide
CID 59362531

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one (CID 148669652) is 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one is O=C(CCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one?
The InChIKey is NPLHWTQKQWHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S/c28-22-6-3-16(11-23(22)29)14-32-9-1-2-19(27(32)35)24(34)7-4-18-5-8-25(36-18)21-13-31-26-20(21)10-17(15-33)12-30-26/h1-3,5-6,8-13,33H,4,7,14-15H2,(H,30,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one has a molecular weight of 505.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one is sourced from PubChem (CID 148669652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).