6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C25H22F3N9O3 — CID 171604042

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cn[nH]c3C(F)(F)F)cn2)c1OC
InChIInChI=1S/C25H22F3N9O3/c1-29-24(39)19-17(8-18(35-36-19)34-23(38)12-6-7-12)33-16-5-3-4-14(20(16)40-2)22-30-9-13(10-31-22)15-11-32-37-21(15)25(26,27)28/h3-5,8-12H,6-7H2,1-2H3,(H,29,39)(H,32,37)(H2,33,34,35,38)/i1D3
InChIKeyLXWRPMOHSUCAJY-FIBGUPNXSA-N
MW556.52 g/mol
LogP3.80
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171604042) has the molecular formula C25H22F3N9O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID171604042
Molecular FormulaC25H22F3N9O3
Molecular Weight556.52 g/mol
Exact Mass556.20
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cn[nH]c3C(F)(F)F)cn2)c1OC
InChIInChI=1S/C25H22F3N9O3/c1-29-24(39)19-17(8-18(35-36-19)34-23(38)12-6-7-12)33-16-5-3-4-14(20(16)40-2)22-30-9-13(10-31-22)15-11-32-37-21(15)25(26,27)28/h3-5,8-12H,6-7H2,1-2H3,(H,29,39)(H,32,37)(H2,33,34,35,38)/i1D3
InChIKeyLXWRPMOHSUCAJY-FIBGUPNXSA-N
XLogP3.80
TPSA159.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028759
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604026
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604087
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[4-(1H-pyrazol-5-yl)-2-pyridinyl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604055
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
6-(cyclopropanecarbonylamino)-4-[3-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171604042) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cn[nH]c3C(F)(F)F)cn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is LXWRPMOHSUCAJY-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H22F3N9O3/c1-29-24(39)19-17(8-18(35-36-19)34-23(38)12-6-7-12)33-16-5-3-4-14(20(16)40-2)22-30-9-13(10-31-22)15-11-32-37-21(15)25(26,27)28/h3-5,8-12H,6-7H2,1-2H3,(H,29,39)(H,32,37)(H2,33,34,35,38)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171604042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).