N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C27H25F3N6O3S — CID 167171178

IUPACN-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C27H25F3N6O3S/c1-31-14-19-15-36(11-12-38-19)24-20(34-25(37)21-16-40-26(35-21)17-9-10-32-33-13-17)7-8-22(23(24)27(28,29)30)39-18-5-3-2-4-6-18/h2-10,13,16,19,31H,11-12,14-15H2,1H3,(H,34,37)/t19-/m1/s1
InChIKeyHUQSEMPLYPNKEU-LJQANCHMSA-N
MW570.60 g/mol
LogP5.09
Rot. Bonds8

About N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167171178) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167171178
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC NameN-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C27H25F3N6O3S/c1-31-14-19-15-36(11-12-38-19)24-20(34-25(37)21-16-40-26(35-21)17-9-10-32-33-13-17)7-8-22(23(24)27(28,29)30)39-18-5-3-2-4-6-18/h2-10,13,16,19,31H,11-12,14-15H2,1H3,(H,34,37)/t19-/m1/s1
InChIKeyHUQSEMPLYPNKEU-LJQANCHMSA-N
XLogP5.09
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167171178) is N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CNC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1.
What is the InChIKey of N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is HUQSEMPLYPNKEU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c1-31-14-19-15-36(11-12-38-19)24-20(34-25(37)21-16-40-26(35-21)17-9-10-32-33-13-17)7-8-22(23(24)27(28,29)30)39-18-5-3-2-4-6-18/h2-10,13,16,19,31H,11-12,14-15H2,1H3,(H,34,37)/t19-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).