2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C32H33FN6O3 — CID 163224638

IUPAC2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2C[C@H]3C[C@H]3N2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C32H33FN6O3/c1-38(2)15-5-8-27(40)39-21(16-20-17-26(20)39)10-9-19-18-34-13-11-22(19)29-30(28-24(36-29)12-14-35-32(28)41)37-25-7-4-6-23(33)31(25)42-3/h4-8,11,13,18,20-21,26,36-37H,12,14-17H2,1-3H3,(H,35,41)/b8-5+/t20-,21+,26+/m0/s1
InChIKeyREOMCFFWXTWNIN-QOCJYUBUSA-N
MW568.65 g/mol
LogP3.71
Rot. Bonds7

About 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224638) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID163224638
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2C[C@H]3C[C@H]3N2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C32H33FN6O3/c1-38(2)15-5-8-27(40)39-21(16-20-17-26(20)39)10-9-19-18-34-13-11-22(19)29-30(28-24(36-29)12-14-35-32(28)41)37-25-7-4-6-23(33)31(25)42-3/h4-8,11,13,18,20-21,26,36-37H,12,14-17H2,1-3H3,(H,35,41)/b8-5+/t20-,21+,26+/m0/s1
InChIKeyREOMCFFWXTWNIN-QOCJYUBUSA-N
XLogP3.71
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.71
H-Bond Donors ≤ 53
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 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-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-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224638) is 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-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-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2C[C@H]3C[C@H]3N2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is REOMCFFWXTWNIN-QOCJYUBUSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-38(2)15-5-8-27(40)39-21(16-20-17-26(20)39)10-9-19-18-34-13-11-22(19)29-30(28-24(36-29)12-14-35-32(28)41)37-25-7-4-6-23(33)31(25)42-3/h4-8,11,13,18,20-21,26,36-37H,12,14-17H2,1-3H3,(H,35,41)/b8-5+/t20-,21+,26+/m0/s1.
What are the key properties of 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 568.65 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1R,3S,5R)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).