(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide

C31H33ClN6O3 — CID 163224178

IUPAC(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#CC2(NC(=O)/C=C/CN(C)C)CCC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H33ClN6O3/c1-38(2)18-5-9-25(39)37-31(13-6-14-31)15-10-20-19-33-16-11-21(20)27-28(26-23(35-27)12-17-34-30(26)40)36-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,35-36H,6,12-14,17-18H2,1-3H3,(H,34,40)(H,37,39)/b9-5+
InChIKeyXACFZLXLKWWGAP-WEVVVXLNSA-N
MW573.10 g/mol
LogP4.28
Rot. Bonds8

About (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163224178) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide
PubChem CID163224178
Molecular FormulaC31H33ClN6O3
Molecular Weight573.10 g/mol
Exact Mass572.23
IUPAC Name(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#CC2(NC(=O)/C=C/CN(C)C)CCC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H33ClN6O3/c1-38(2)18-5-9-25(39)37-31(13-6-14-31)15-10-20-19-33-16-11-21(20)27-28(26-23(35-27)12-17-34-30(26)40)36-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,35-36H,6,12-14,17-18H2,1-3H3,(H,34,40)(H,37,39)/b9-5+
InChIKeyXACFZLXLKWWGAP-WEVVVXLNSA-N
XLogP4.28
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.10
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide
CID 163224076
(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide
CID 163223688
N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide
CID 163223768
N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide
CID 163223977
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224625
N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 163223994
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224006
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 175639653
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224492
(E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 163298548
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-2-methyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224704
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
CID 169185603

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide (CID 163224178) is (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#CC2(NC(=O)/C=C/CN(C)C)CCC2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XACFZLXLKWWGAP-WEVVVXLNSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c1-38(2)18-5-9-25(39)37-31(13-6-14-31)15-10-20-19-33-16-11-21(20)27-28(26-23(35-27)12-17-34-30(26)40)36-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,35-36H,6,12-14,17-18H2,1-3H3,(H,34,40)(H,37,39)/b9-5+.
What are the key properties of (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 573.10 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163224178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).