N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide

C26H24ClN5O3 — CID 163223906

IUPACN-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C26H24ClN5O3/c1-4-21(33)30-15(2)8-9-16-14-28-12-10-17(16)23-24(22-19(31-23)11-13-29-26(22)34)32-20-7-5-6-18(27)25(20)35-3/h4-7,10,12,14-15,31-32H,1,11,13H2,2-3H3,(H,29,34)(H,30,33)/t15-/m0/s1
InChIKeyGMZFNAGNCAHSOR-HNNXBMFYSA-N
MW489.96 g/mol
LogP3.81
Rot. Bonds6

About N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide

N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide (PubChem CID 163223906) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide
PubChem CID163223906
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC NameN-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C26H24ClN5O3/c1-4-21(33)30-15(2)8-9-16-14-28-12-10-17(16)23-24(22-19(31-23)11-13-29-26(22)34)32-20-7-5-6-18(27)25(20)35-3/h4-7,10,12,14-15,31-32H,1,11,13H2,2-3H3,(H,29,34)(H,30,33)/t15-/m0/s1
InChIKeyGMZFNAGNCAHSOR-HNNXBMFYSA-N
XLogP3.81
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide
CID 163224219
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-[(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
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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163223864
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224041
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224670
3-(3-chloro-2-methoxyanilino)-2-(3-methyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;ethane
CID 163224470
2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163223668
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169004216
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide?
The IUPAC name of N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide (CID 163223906) is N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide is C=CC(=O)N[C@@H](C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.
What is the InChIKey of N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide?
The InChIKey is GMZFNAGNCAHSOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-4-21(33)30-15(2)8-9-16-14-28-12-10-17(16)23-24(22-19(31-23)11-13-29-26(22)34)32-20-7-5-6-18(27)25(20)35-3/h4-7,10,12,14-15,31-32H,1,11,13H2,2-3H3,(H,29,34)(H,30,33)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide?
N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide has a molecular weight of 489.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]but-3-yn-2-yl]prop-2-enamide is sourced from PubChem (CID 163223906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).