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

C27H23F3N8O3 — CID 171604027

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cccnc3C(F)(F)F)cn2)c1OC
InChIInChI=1S/C27H23F3N8O3/c1-31-26(40)21-19(11-20(37-38-21)36-25(39)14-8-9-14)35-18-7-3-5-17(22(18)41-2)24-33-12-15(13-34-24)16-6-4-10-32-23(16)27(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,31,40)(H2,35,36,37,39)/i1D3
InChIKeyUZWDRAZRBJVZNC-FIBGUPNXSA-N
MW567.55 g/mol
LogP4.47
Rot. Bonds9

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

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171604027) has the molecular formula C27H23F3N8O3 and a molecular weight of 567.55 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID171604027
Molecular FormulaC27H23F3N8O3
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cccnc3C(F)(F)F)cn2)c1OC
InChIInChI=1S/C27H23F3N8O3/c1-31-26(40)21-19(11-20(37-38-21)36-25(39)14-8-9-14)35-18-7-3-5-17(22(18)41-2)24-33-12-15(13-34-24)16-6-4-10-32-23(16)27(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,31,40)(H2,35,36,37,39)/i1D3
InChIKeyUZWDRAZRBJVZNC-FIBGUPNXSA-N
XLogP4.47
TPSA143.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171604027) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cccnc3C(F)(F)F)cn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is UZWDRAZRBJVZNC-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H23F3N8O3/c1-31-26(40)21-19(11-20(37-38-21)36-25(39)14-8-9-14)35-18-7-3-5-17(22(18)41-2)24-33-12-15(13-34-24)16-6-4-10-32-23(16)27(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,31,40)(H2,35,36,37,39)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171604027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).