N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C27H24F4N6O2S — CID 156788152

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C(F)(F)F)C1
InChIInChI=1S/C27H24F4N6O2S/c28-18-4-1-5-19(11-18)39-22-7-6-20(24(23(22)27(29,30)31)37-10-2-3-16(12-32)14-37)35-25(38)21-15-40-26(36-21)17-8-9-33-34-13-17/h1,4-9,11,13,15-16H,2-3,10,12,14,32H2,(H,35,38)/t16-/m0/s1
InChIKeyKGDGTOJKEMPNLX-INIZCTEOSA-N
MW572.59 g/mol
LogP5.98
Rot. Bonds7

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 156788152) has the molecular formula C27H24F4N6O2S and a molecular weight of 572.59 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID156788152
Molecular FormulaC27H24F4N6O2S
Molecular Weight572.59 g/mol
Exact Mass572.16
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C(F)(F)F)C1
InChIInChI=1S/C27H24F4N6O2S/c28-18-4-1-5-19(11-18)39-22-7-6-20(24(23(22)27(29,30)31)37-10-2-3-16(12-32)14-37)35-25(38)21-15-40-26(36-21)17-8-9-33-34-13-17/h1,4-9,11,13,15-16H,2-3,10,12,14,32H2,(H,35,38)/t16-/m0/s1
InChIKeyKGDGTOJKEMPNLX-INIZCTEOSA-N
XLogP5.98
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

Dgk|AE-IN-1
CID 156540667
US12227517, Example 34
CID 156540662
US12227517, Example 10
CID 156540670
US12227517, Example 33
CID 156788139
US12227517, Example 32
CID 156788140
US12227517, Example 63
CID 156788144
US12227517, Example 62
CID 156788148
US12227517, Example 1
CID 156788156
US12227517, Example 80
CID 156788160
US12227517, Example 49
CID 156788161
US12227517, Example 54
CID 156788172
US12227517, Example 12
CID 156788174

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 156788152) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is KGDGTOJKEMPNLX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24F4N6O2S/c28-18-4-1-5-19(11-18)39-22-7-6-20(24(23(22)27(29,30)31)37-10-2-3-16(12-32)14-37)35-25(38)21-15-40-26(36-21)17-8-9-33-34-13-17/h1,4-9,11,13,15-16H,2-3,10,12,14,32H2,(H,35,38)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156788152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).