N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C19H21F2IN6O — CID 156823353

IUPACN-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(I)C1CCC(n2cc(NC(=O)c3cnc4cccnn34)c(C(F)F)n2)CC1
InChIInChI=1S/C19H21F2IN6O/c1-11(22)12-4-6-13(7-5-12)27-10-14(17(26-27)18(20)21)25-19(29)15-9-23-16-3-2-8-24-28(15)16/h2-3,8-13,18H,4-7H2,1H3,(H,25,29)
InChIKeyPKIYHAHWYFLYHK-UHFFFAOYSA-N
MW514.32 g/mol
LogP4.67
Rot. Bonds5

About N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 156823353) has the molecular formula C19H21F2IN6O and a molecular weight of 514.32 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID156823353
Molecular FormulaC19H21F2IN6O
Molecular Weight514.32 g/mol
Exact Mass514.08
IUPAC NameN-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(I)C1CCC(n2cc(NC(=O)c3cnc4cccnn34)c(C(F)F)n2)CC1
InChIInChI=1S/C19H21F2IN6O/c1-11(22)12-4-6-13(7-5-12)27-10-14(17(26-27)18(20)21)25-19(29)15-9-23-16-3-2-8-24-28(15)16/h2-3,8-13,18H,4-7H2,1H3,(H,25,29)
InChIKeyPKIYHAHWYFLYHK-UHFFFAOYSA-N
XLogP4.67
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 156823353) is N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CC(I)C1CCC(n2cc(NC(=O)c3cnc4cccnn34)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PKIYHAHWYFLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2IN6O/c1-11(22)12-4-6-13(7-5-12)27-10-14(17(26-27)18(20)21)25-19(29)15-9-23-16-3-2-8-24-28(15)16/h2-3,8-13,18H,4-7H2,1H3,(H,25,29).
What are the key properties of N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 514.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-(1-iodoethyl)cyclohexyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 156823353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).