1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C21H22ClF5N8O2 — CID 137377696

IUPAC1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1[nH]nc(C(F)(F)F)c1-c1nnc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)cc1CN(C)C
InChIInChI=1S/C21H22ClF5N8O2/c1-10-17(19(34-31-10)21(25,26)27)18-11(8-35(2)3)4-13(32-33-18)7-28-20(36)29-12-5-14(22)30-16(6-12)37-9-15(23)24/h4-6,15H,7-9H2,1-3H3,(H,31,34)(H2,28,29,30,36)
InChIKeyKDWNIHFSWMSTEG-UHFFFAOYSA-N
MW548.90 g/mol
LogP4.27
Rot. Bonds9

About 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377696) has the molecular formula C21H22ClF5N8O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377696
Molecular FormulaC21H22ClF5N8O2
Molecular Weight548.90 g/mol
Exact Mass548.15
IUPAC Name1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1[nH]nc(C(F)(F)F)c1-c1nnc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)cc1CN(C)C
InChIInChI=1S/C21H22ClF5N8O2/c1-10-17(19(34-31-10)21(25,26)27)18-11(8-35(2)3)4-13(32-33-18)7-28-20(36)29-12-5-14(22)30-16(6-12)37-9-15(23)24/h4-6,15H,7-9H2,1-3H3,(H,31,34)(H2,28,29,30,36)
InChIKeyKDWNIHFSWMSTEG-UHFFFAOYSA-N
XLogP4.27
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.90
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377696) is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1[nH]nc(C(F)(F)F)c1-c1nnc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)cc1CN(C)C.
What is the InChIKey of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is KDWNIHFSWMSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF5N8O2/c1-10-17(19(34-31-10)21(25,26)27)18-11(8-35(2)3)4-13(32-33-18)7-28-20(36)29-12-5-14(22)30-16(6-12)37-9-15(23)24/h4-6,15H,7-9H2,1-3H3,(H,31,34)(H2,28,29,30,36).
What are the key properties of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 548.90 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).