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

C27H25F4N7O — CID 171362335

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C27H25F4N7O/c28-21-6-2-1-5-19(21)20-7-8-22(25(24(20)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)23-10-13-38(36-23)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
InChIKeyLHOPTPIGANGFGL-KRWDZBQOSA-N
MW539.54 g/mol
LogP4.91
Rot. Bonds6

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

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362335) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362335
Molecular FormulaC27H25F4N7O
Molecular Weight539.54 g/mol
Exact Mass539.21
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C27H25F4N7O/c28-21-6-2-1-5-19(21)20-7-8-22(25(24(20)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)23-10-13-38(36-23)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
InChIKeyLHOPTPIGANGFGL-KRWDZBQOSA-N
XLogP4.91
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362335) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-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-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is LHOPTPIGANGFGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25F4N7O/c28-21-6-2-1-5-19(21)20-7-8-22(25(24(20)27(29,30)31)37-12-3-4-17(14-32)16-37)35-26(39)23-10-13-38(36-23)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-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).