N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide

C25H25N5O4 — CID 58922995

IUPACN-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide
SMILESCC(NC(=O)C(C)(O)C(O)C(=O)N1Cc2cccnc2C1)c1ccc(-n2cccc2C#N)cc1
InChIInChI=1S/C25H25N5O4/c1-16(17-7-9-19(10-8-17)30-12-4-6-20(30)13-26)28-24(33)25(2,34)22(31)23(32)29-14-18-5-3-11-27-21(18)15-29/h3-12,16,22,31,34H,14-15H2,1-2H3,(H,28,33)
InChIKeySWPAADNGIQZWPJ-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.58
Rot. Bonds6

About N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide

N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide (PubChem CID 58922995) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide
PubChem CID58922995
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide
SMILESCC(NC(=O)C(C)(O)C(O)C(=O)N1Cc2cccnc2C1)c1ccc(-n2cccc2C#N)cc1
InChIInChI=1S/C25H25N5O4/c1-16(17-7-9-19(10-8-17)30-12-4-6-20(30)13-26)28-24(33)25(2,34)22(31)23(32)29-14-18-5-3-11-27-21(18)15-29/h3-12,16,22,31,34H,14-15H2,1-2H3,(H,28,33)
InChIKeySWPAADNGIQZWPJ-UHFFFAOYSA-N
XLogP1.58
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide with MolForge

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Related Compounds

(2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide
CID 67579131
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 64591291
(4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane
CID 158994859
(2R,3R)-4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-2-methyl-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butanamide
CID 157281537
2-(tert-butylamino)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 79257456
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79195947
2-(2-cyanopyrrol-1-yl)pyridine-3-carboxylic acid
CID 114650657
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3,3-diphenylpropan-1-one
CID 121191045
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 121190939
cyclopentyl(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121184511
1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
CID 89352000
methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
CID 121191028

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide?
The IUPAC name of N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide (CID 58922995) is N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide.
What is the SMILES notation for N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide?
The canonical SMILES for N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide is CC(NC(=O)C(C)(O)C(O)C(=O)N1Cc2cccnc2C1)c1ccc(-n2cccc2C#N)cc1.
What is the InChIKey of N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide?
The InChIKey is SWPAADNGIQZWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16(17-7-9-19(10-8-17)30-12-4-6-20(30)13-26)28-24(33)25(2,34)22(31)23(32)29-14-18-5-3-11-27-21(18)15-29/h3-12,16,22,31,34H,14-15H2,1-2H3,(H,28,33).
What are the key properties of N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide?
N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide has a molecular weight of 459.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-cyanopyrrol-1-yl)phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide is sourced from PubChem (CID 58922995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).