N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C27H25ClF3N7O2 — CID 171362325

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C27H25ClF3N7O2/c28-19-5-1-2-6-22(19)40-23-8-7-20(25(24(23)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)21-10-13-38(36-21)18-9-11-33-34-15-18/h1-2,5-11,13,15,17H,3-4,12,14,16,32H2,(H,35,39)/t17-/m0/s1
InChIKeyMGXYSZLBJAXTFG-KRWDZBQOSA-N
MW571.99 g/mol
LogP5.55
Rot. Bonds7

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362325) has the molecular formula C27H25ClF3N7O2 and a molecular weight of 571.99 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362325
Molecular FormulaC27H25ClF3N7O2
Molecular Weight571.99 g/mol
Exact Mass571.17
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C27H25ClF3N7O2/c28-19-5-1-2-6-22(19)40-23-8-7-20(25(24(23)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)21-10-13-38(36-21)18-9-11-33-34-15-18/h1-2,5-11,13,15,17H,3-4,12,14,16,32H2,(H,35,39)/t17-/m0/s1
InChIKeyMGXYSZLBJAXTFG-KRWDZBQOSA-N
XLogP5.55
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US12227517, Example 36
CID 167170934
US12227517, Example 35
CID 167171089
US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 86
CID 169088377
US20240043403, Example 29
CID 169088379
US20240043403, Example 45
CID 169088383
US20240043403, Example 13
CID 169088389
US20240043403, Example 112
CID 169088391
US20240043403, Example 20
CID 169088392
US20240043403, Example 47
CID 169088393
US20240043403, Example 5
CID 170244836

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362325) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is MGXYSZLBJAXTFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25ClF3N7O2/c28-19-5-1-2-6-22(19)40-23-8-7-20(25(24(23)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)21-10-13-38(36-21)18-9-11-33-34-15-18/h1-2,5-11,13,15,17H,3-4,12,14,16,32H2,(H,35,39)/t17-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 571.99 g/mol, XLogP of 5.55, 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-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).