2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C27H27BrFN5O4 — CID 175485050

IUPAC2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCC2CCN2C(=O)/C=C/CBr)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H27BrFN5O4/c1-37-26-18(29)4-2-5-20(26)33-25-23-19(8-12-31-27(23)36)32-24(25)17-7-11-30-14-21(17)38-15-16-9-13-34(16)22(35)6-3-10-28/h2-7,11,14,16,32-33H,8-10,12-13,15H2,1H3,(H,31,36)/b6-3+
InChIKeyUSMHQPWYPSCOHG-ZZXKWVIFSA-N
MW584.45 g/mol
LogP4.18
Rot. Bonds9

About 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 175485050) has the molecular formula C27H27BrFN5O4 and a molecular weight of 584.45 g/mol. Its IUPAC name is 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID175485050
Molecular FormulaC27H27BrFN5O4
Molecular Weight584.45 g/mol
Exact Mass583.12
IUPAC Name2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCC2CCN2C(=O)/C=C/CBr)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H27BrFN5O4/c1-37-26-18(29)4-2-5-20(26)33-25-23-19(8-12-31-27(23)36)32-24(25)17-7-11-30-14-21(17)38-15-16-9-13-34(16)22(35)6-3-10-28/h2-7,11,14,16,32-33H,8-10,12-13,15H2,1H3,(H,31,36)/b6-3+
InChIKeyUSMHQPWYPSCOHG-ZZXKWVIFSA-N
XLogP4.18
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.45
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 175485050) is 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2OCC2CCN2C(=O)/C=C/CBr)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is USMHQPWYPSCOHG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H27BrFN5O4/c1-37-26-18(29)4-2-5-20(26)33-25-23-19(8-12-31-27(23)36)32-24(25)17-7-11-30-14-21(17)38-15-16-9-13-34(16)22(35)6-3-10-28/h2-7,11,14,16,32-33H,8-10,12-13,15H2,1H3,(H,31,36)/b6-3+.
What are the key properties of 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 584.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(E)-4-bromobut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 175485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).