1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C26H27F2N5O2 — CID 168851185

IUPAC1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESCN(C)C[C@H](c1ccc(F)c(F)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O
InChIInChI=1S/C26H27F2N5O2/c1-31(2)16-24(18-3-4-22(27)23(28)11-18)33-6-5-17(12-25(33)34)21-15-30-26-20(21)13-19(14-29-26)32-7-9-35-10-8-32/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyBACYHSZJJKMQAQ-XMMPIXPASA-N
MW479.53 g/mol
LogP3.66
Rot. Bonds6

About 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 168851185) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID168851185
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESCN(C)C[C@H](c1ccc(F)c(F)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O
InChIInChI=1S/C26H27F2N5O2/c1-31(2)16-24(18-3-4-22(27)23(28)11-18)33-6-5-17(12-25(33)34)21-15-30-26-20(21)13-19(14-29-26)32-7-9-35-10-8-32/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyBACYHSZJJKMQAQ-XMMPIXPASA-N
XLogP3.66
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 168851190
3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile
CID 168851195
1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 168851094
4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
CID 170009427
1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 170022350
1-[(3-chloro-5-propan-2-yloxyphenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 135332467
1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 170022462
1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 170022037
[3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 170009911
1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 168851131
1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 168851089
[3-[1-[1-(3-chloro-5-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 170008921

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 168851185) is 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is CN(C)C[C@H](c1ccc(F)c(F)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is BACYHSZJJKMQAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-31(2)16-24(18-3-4-22(27)23(28)11-18)33-6-5-17(12-25(33)34)21-15-30-26-20(21)13-19(14-29-26)32-7-9-35-10-8-32/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,29,30)/t24-/m1/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 479.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 168851185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).