1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone

C20H20BrN3O2 — CID 159897353

IUPAC1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone
SMILESC[C@H]1CCCN(c2ccncc2CC(=O)c2ccc3occ(Br)c3n2)C1
InChIInChI=1S/C20H20BrN3O2/c1-13-3-2-8-24(11-13)17-6-7-22-10-14(17)9-18(25)16-4-5-19-20(23-16)15(21)12-26-19/h4-7,10,12-13H,2-3,8-9,11H2,1H3/t13-/m0/s1
InChIKeyNVMYIXDNMKQPGA-ZDUSSCGKSA-N
MW414.30 g/mol
LogP4.65
Rot. Bonds4

About 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone

1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 159897353) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID159897353
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone
SMILESC[C@H]1CCCN(c2ccncc2CC(=O)c2ccc3occ(Br)c3n2)C1
InChIInChI=1S/C20H20BrN3O2/c1-13-3-2-8-24(11-13)17-6-7-22-10-14(17)9-18(25)16-4-5-19-20(23-16)15(21)12-26-19/h4-7,10,12-13H,2-3,8-9,11H2,1H3/t13-/m0/s1
InChIKeyNVMYIXDNMKQPGA-ZDUSSCGKSA-N
XLogP4.65
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone (CID 159897353) is 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone is C[C@H]1CCCN(c2ccncc2CC(=O)c2ccc3occ(Br)c3n2)C1.
What is the InChIKey of 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is NVMYIXDNMKQPGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13-3-2-8-24(11-13)17-6-7-22-10-14(17)9-18(25)16-4-5-19-20(23-16)15(21)12-26-19/h4-7,10,12-13H,2-3,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone?
1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 414.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuro[3,2-b]pyridin-5-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159897353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).