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

C17H9ClF4N4O3 — CID 71526422

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F
InChIInChI=1S/C17H9ClF4N4O3/c18-10-6-13-12(28-17(21,22)29-13)5-9(10)8-1-2-14(23-7-8)25-15(27)11-3-4-24-26(11)16(19)20/h1-7,16H,(H,23,25,27)
InChIKeyDMKLODZCUIXLBL-UHFFFAOYSA-N
MW428.73 g/mol
LogP4.57
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 71526422) has the molecular formula C17H9ClF4N4O3 and a molecular weight of 428.73 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID71526422
Molecular FormulaC17H9ClF4N4O3
Molecular Weight428.73 g/mol
Exact Mass428.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F
InChIInChI=1S/C17H9ClF4N4O3/c18-10-6-13-12(28-17(21,22)29-13)5-9(10)8-1-2-14(23-7-8)25-15(27)11-3-4-24-26(11)16(19)20/h1-7,16H,(H,23,25,27)
InChIKeyDMKLODZCUIXLBL-UHFFFAOYSA-N
XLogP4.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide (CID 71526422) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DMKLODZCUIXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4O3/c18-10-6-13-12(28-17(21,22)29-13)5-9(10)8-1-2-14(23-7-8)25-15(27)11-3-4-24-26(11)16(19)20/h1-7,16H,(H,23,25,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 428.73 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71526422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).