2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

C19H21BrN4O — CID 172578132

IUPAC2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(Br)c3)C1)C2
InChIInChI=1S/C19H21BrN4O/c1-12-5-13(2)22-17-11-24(10-16(12)17)19(25)6-14-8-23(9-14)15-3-4-21-18(20)7-15/h3-5,7,14H,6,8-11H2,1-2H3
InChIKeyIYINPPFHVOJUHB-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.22
Rot. Bonds3

About 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 172578132) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID172578132
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC Name2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(Br)c3)C1)C2
InChIInChI=1S/C19H21BrN4O/c1-12-5-13(2)22-17-11-24(10-16(12)17)19(25)6-14-8-23(9-14)15-3-4-21-18(20)7-15/h3-5,7,14H,6,8-11H2,1-2H3
InChIKeyIYINPPFHVOJUHB-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 172578132) is 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(Br)c3)C1)C2.
What is the InChIKey of 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is IYINPPFHVOJUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-12-5-13(2)22-17-11-24(10-16(12)17)19(25)6-14-8-23(9-14)15-3-4-21-18(20)7-15/h3-5,7,14H,6,8-11H2,1-2H3.
What are the key properties of 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 401.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-pyridinyl)azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 172578132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).