N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide

C23H22N6O3S — CID 129272989

IUPACN-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CN(C(=O)/C(S)=C/N)C3)ccn1
InChIInChI=1S/C23H22N6O3S/c1-13(30)26-19-9-14(7-8-25-19)21-22(27-15-5-3-2-4-6-15)20-16(28-21)11-29(12-17(20)31)23(32)18(33)10-24/h2-10,27-28,33H,11-12,24H2,1H3,(H,25,26,30)/b18-10-
InChIKeyUDSZPAPHGATYQZ-ZDLGFXPLSA-N
MW462.54 g/mol
LogP3.03
Rot. Bonds5

About N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide

N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 129272989) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
PubChem CID129272989
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CN(C(=O)/C(S)=C/N)C3)ccn1
InChIInChI=1S/C23H22N6O3S/c1-13(30)26-19-9-14(7-8-25-19)21-22(27-15-5-3-2-4-6-15)20-16(28-21)11-29(12-17(20)31)23(32)18(33)10-24/h2-10,27-28,33H,11-12,24H2,1H3,(H,25,26,30)/b18-10-
InChIKeyUDSZPAPHGATYQZ-ZDLGFXPLSA-N
XLogP3.03
TPSA133.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

2-fluoroethyl 2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129246461
2-(2-acetamido-4-pyridinyl)-3-anilino-N-methyl-4-oxo-N-propyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxamide
CID 129246434
N-[4-[6-acetyl-3-(4-fluoroanilino)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 129246571
N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 137240942
N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 126520358
N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 118606753
N-[4-[3-anilino-6-(4-hydroxybutyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 146516114
N-[4-[3-anilino-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]-4-fluoro-3-methoxybenzamide
CID 129246686
N-[4-[(5S,5aS)-3-anilino-5,5a-dimethyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 135303014
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
CID 118606713

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide (CID 129272989) is N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CN(C(=O)/C(S)=C/N)C3)ccn1.
What is the InChIKey of N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?
The InChIKey is UDSZPAPHGATYQZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-13(30)26-19-9-14(7-8-25-19)21-22(27-15-5-3-2-4-6-15)20-16(28-21)11-29(12-17(20)31)23(32)18(33)10-24/h2-10,27-28,33H,11-12,24H2,1H3,(H,25,26,30)/b18-10-.
What are the key properties of N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?
N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 462.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 129272989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).