N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide

C18H12ClF2N3O3 — CID 71526328

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O3/c1-24-6-2-3-13(24)17(25)23-16-5-4-10(9-22-16)11-7-14-15(8-12(11)19)27-18(20,21)26-14/h2-9H,1H3,(H,22,23,25)
InChIKeyOWXYGGNDWVXRMH-UHFFFAOYSA-N
MW391.76 g/mol
LogP4.31
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71526328) has the molecular formula C18H12ClF2N3O3 and a molecular weight of 391.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
PubChem CID71526328
Molecular FormulaC18H12ClF2N3O3
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O3/c1-24-6-2-3-13(24)17(25)23-16-5-4-10(9-22-16)11-7-14-15(8-12(11)19)27-18(20,21)26-14/h2-9H,1H3,(H,22,23,25)
InChIKeyOWXYGGNDWVXRMH-UHFFFAOYSA-N
XLogP4.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 71526328) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OWXYGGNDWVXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3/c1-24-6-2-3-13(24)17(25)23-16-5-4-10(9-22-16)11-7-14-15(8-12(11)19)27-18(20,21)26-14/h2-9H,1H3,(H,22,23,25).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 391.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71526328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).