[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone

C17H13ClF2N2O3 — CID 58486844

IUPAC[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCCC1
InChIInChI=1S/C17H13ClF2N2O3/c18-12-8-15-14(24-17(19,20)25-15)7-11(12)10-3-4-13(21-9-10)16(23)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2
InChIKeyDZJDASHFWCJGPF-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.96
Rot. Bonds2

About [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone

[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 58486844) has the molecular formula C17H13ClF2N2O3 and a molecular weight of 366.75 g/mol. Its IUPAC name is [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID58486844
Molecular FormulaC17H13ClF2N2O3
Molecular Weight366.75 g/mol
Exact Mass366.06
IUPAC Name[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCCC1
InChIInChI=1S/C17H13ClF2N2O3/c18-12-8-15-14(24-17(19,20)25-15)7-11(12)10-3-4-13(21-9-10)16(23)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2
InChIKeyDZJDASHFWCJGPF-UHFFFAOYSA-N
XLogP3.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 58486844) is [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCCC1.
What is the InChIKey of [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DZJDASHFWCJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3/c18-12-8-15-14(24-17(19,20)25-15)7-11(12)10-3-4-13(21-9-10)16(23)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2.
What are the key properties of [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 366.75 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58486844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).