N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide

C19H11ClF2N6O2 — CID 130345352

IUPACN-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#Cc1ccc2ncc(C(=O)Nc3cn[nH]c3-c3cc(Cl)ccc3OC(F)F)n2n1
InChIInChI=1S/C19H11ClF2N6O2/c1-2-11-4-6-16-23-9-14(28(16)27-11)18(29)25-13-8-24-26-17(13)12-7-10(20)3-5-15(12)30-19(21)22/h1,3-9,19H,(H,24,26)(H,25,29)
InChIKeyDKBFFMKIJKBAMH-UHFFFAOYSA-N
MW428.79 g/mol
LogP3.61
Rot. Bonds5

About N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide

N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 130345352) has the molecular formula C19H11ClF2N6O2 and a molecular weight of 428.79 g/mol. Its IUPAC name is N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID130345352
Molecular FormulaC19H11ClF2N6O2
Molecular Weight428.79 g/mol
Exact Mass428.06
IUPAC NameN-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#Cc1ccc2ncc(C(=O)Nc3cn[nH]c3-c3cc(Cl)ccc3OC(F)F)n2n1
InChIInChI=1S/C19H11ClF2N6O2/c1-2-11-4-6-16-23-9-14(28(16)27-11)18(29)25-13-8-24-26-17(13)12-7-10(20)3-5-15(12)30-19(21)22/h1,3-9,19H,(H,24,26)(H,25,29)
InChIKeyDKBFFMKIJKBAMH-UHFFFAOYSA-N
XLogP3.61
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide (CID 130345352) is N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide is C#Cc1ccc2ncc(C(=O)Nc3cn[nH]c3-c3cc(Cl)ccc3OC(F)F)n2n1.
What is the InChIKey of N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is DKBFFMKIJKBAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF2N6O2/c1-2-11-4-6-16-23-9-14(28(16)27-11)18(29)25-13-8-24-26-17(13)12-7-10(20)3-5-15(12)30-19(21)22/h1,3-9,19H,(H,24,26)(H,25,29).
What are the key properties of N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide?
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 428.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-6-ethynylimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 130345352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).