N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide

C25H27F3N8O3 — CID 171532645

IUPACN-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide
SMILESCCNNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccc(-c2cnn(C3CC3)c2)cc1OCC(F)(F)F
InChIInChI=1S/C25H27F3N8O3/c1-2-29-35-24(38)22-19(10-21(33-34-22)32-23(37)14-3-4-14)31-18-8-5-15(9-20(18)39-13-25(26,27)28)16-11-30-36(12-16)17-6-7-17/h5,8-12,14,17,29H,2-4,6-7,13H2,1H3,(H,35,38)(H2,31,32,33,37)
InChIKeyQLRHAPDCIDEQRS-UHFFFAOYSA-N
MW544.54 g/mol
LogP3.96
Rot. Bonds11

About N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide

N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide (PubChem CID 171532645) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide
PubChem CID171532645
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC NameN-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide
SMILESCCNNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccc(-c2cnn(C3CC3)c2)cc1OCC(F)(F)F
InChIInChI=1S/C25H27F3N8O3/c1-2-29-35-24(38)22-19(10-21(33-34-22)32-23(37)14-3-4-14)31-18-8-5-15(9-20(18)39-13-25(26,27)28)16-11-30-36(12-16)17-6-7-17/h5,8-12,14,17,29H,2-4,6-7,13H2,1H3,(H,35,38)(H2,31,32,33,37)
InChIKeyQLRHAPDCIDEQRS-UHFFFAOYSA-N
XLogP3.96
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673647
N-[5-(methylamino)-6-propanoylpyridazin-3-yl]cyclopropanecarboxamide
CID 177347902
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[4-(trideuteriomethoxy)oxolan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170966015
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963
6-(cyclopropanecarbonylamino)-4-[3-(2-cyclopropyltriazol-4-yl)-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822314
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(oxan-4-yl)pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965738
6-(cyclopropanecarbonylamino)-4-[5-ethyl-2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167705488
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 172815649
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 174202291
6-(cyclopropanecarbonylamino)-4-[3-[1-[(1R,2R)-2-(difluoromethoxy)cyclopentyl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965686

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide (CID 171532645) is N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide is CCNNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccc(-c2cnn(C3CC3)c2)cc1OCC(F)(F)F.
What is the InChIKey of N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide?
The InChIKey is QLRHAPDCIDEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-2-29-35-24(38)22-19(10-21(33-34-22)32-23(37)14-3-4-14)31-18-8-5-15(9-20(18)39-13-25(26,27)28)16-11-30-36(12-16)17-6-7-17/h5,8-12,14,17,29H,2-4,6-7,13H2,1H3,(H,35,38)(H2,31,32,33,37).
What are the key properties of N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide?
N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide has a molecular weight of 544.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1-cyclopropylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]-6-(ethylaminocarbamoyl)pyridazin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 171532645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).