4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C28H27N7O — CID 170737070

IUPAC4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1=C[C@@](c2cccc(-n3cc(C4CC4)c4c(-c5cncn5C)c[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H27N7O/c1-17-10-28(11-17,27-32-31-16-34(27)3)19-5-4-6-20(9-19)35-14-22(18-7-8-18)24-21(12-30-25(24)26(35)36)23-13-29-15-33(23)2/h4-6,9-10,12-16,18,30H,7-8,11H2,1-3H3/t28-/m1/s1
InChIKeyOVZZYBBCBQLYRS-MUUNZHRXSA-N
MW477.57 g/mol
LogP4.36
Rot. Bonds5

About 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170737070) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID170737070
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1=C[C@@](c2cccc(-n3cc(C4CC4)c4c(-c5cncn5C)c[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H27N7O/c1-17-10-28(11-17,27-32-31-16-34(27)3)19-5-4-6-20(9-19)35-14-22(18-7-8-18)24-21(12-30-25(24)26(35)36)23-13-29-15-33(23)2/h4-6,9-10,12-16,18,30H,7-8,11H2,1-3H3/t28-/m1/s1
InChIKeyOVZZYBBCBQLYRS-MUUNZHRXSA-N
XLogP4.36
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170737070) is 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CC1=C[C@@](c2cccc(-n3cc(C4CC4)c4c(-c5cncn5C)c[nH]c4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is OVZZYBBCBQLYRS-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27N7O/c1-17-10-28(11-17,27-32-31-16-34(27)3)19-5-4-6-20(9-19)35-14-22(18-7-8-18)24-21(12-30-25(24)26(35)36)23-13-29-15-33(23)2/h4-6,9-10,12-16,18,30H,7-8,11H2,1-3H3/t28-/m1/s1.
What are the key properties of 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 477.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170737070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).