2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C30H27ClFN5O3 — CID 163224362

IUPAC2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC#CC(=O)N1CCC[C@]1(C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cc(F)cc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C30H27ClFN5O3/c1-4-6-24(38)37-14-5-10-30(37,2)11-7-18-17-33-12-8-20(18)26-27(25-22(35-26)9-13-34-29(25)39)36-23-16-19(32)15-21(31)28(23)40-3/h8,12,15-17,35-36H,5,9-10,13-14H2,1-3H3,(H,34,39)/t30-/m1/s1
InChIKeyHHFXMAAPDMUKDD-SSEXGKCCSA-N
MW560.03 g/mol
LogP4.66
Rot. Bonds4

About 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224362) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID163224362
Molecular FormulaC30H27ClFN5O3
Molecular Weight560.03 g/mol
Exact Mass559.18
IUPAC Name2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC#CC(=O)N1CCC[C@]1(C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cc(F)cc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C30H27ClFN5O3/c1-4-6-24(38)37-14-5-10-30(37,2)11-7-18-17-33-12-8-20(18)26-27(25-22(35-26)9-13-34-29(25)39)36-23-16-19(32)15-21(31)28(23)40-3/h8,12,15-17,35-36H,5,9-10,13-14H2,1-3H3,(H,34,39)/t30-/m1/s1
InChIKeyHHFXMAAPDMUKDD-SSEXGKCCSA-N
XLogP4.66
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224362) is 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC#CC(=O)N1CCC[C@]1(C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cc(F)cc(Cl)c1OC)C(=O)NCC2.
What is the InChIKey of 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is HHFXMAAPDMUKDD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-4-6-24(38)37-14-5-10-30(37,2)11-7-18-17-33-12-8-20(18)26-27(25-22(35-26)9-13-34-29(25)39)36-23-16-19(32)15-21(31)28(23)40-3/h8,12,15-17,35-36H,5,9-10,13-14H2,1-3H3,(H,34,39)/t30-/m1/s1.
What are the key properties of 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 560.03 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2R)-1-but-2-ynoyl-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-5-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).