N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide

C28H28F3N7O2 — CID 171362327

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2N2CCC[C@@H](CN)C2)nn1-c1ccnnc1
InChIInChI=1S/C28H28F3N7O2/c1-18-14-23(36-38(18)20-11-12-33-34-16-20)27(39)35-22-9-10-24(40-21-7-3-2-4-8-21)25(28(29,30)31)26(22)37-13-5-6-19(15-32)17-37/h2-4,7-12,14,16,19H,5-6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1
InChIKeyZLFYYNGDEBUQMU-IBGZPJMESA-N
MW551.57 g/mol
LogP5.21
Rot. Bonds7

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362327) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362327
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2N2CCC[C@@H](CN)C2)nn1-c1ccnnc1
InChIInChI=1S/C28H28F3N7O2/c1-18-14-23(36-38(18)20-11-12-33-34-16-20)27(39)35-22-9-10-24(40-21-7-3-2-4-8-21)25(28(29,30)31)26(22)37-13-5-6-19(15-32)17-37/h2-4,7-12,14,16,19H,5-6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1
InChIKeyZLFYYNGDEBUQMU-IBGZPJMESA-N
XLogP5.21
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362327) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2N2CCC[C@@H](CN)C2)nn1-c1ccnnc1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is ZLFYYNGDEBUQMU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-18-14-23(36-38(18)20-11-12-33-34-16-20)27(39)35-22-9-10-24(40-21-7-3-2-4-8-21)25(28(29,30)31)26(22)37-13-5-6-19(15-32)17-37/h2-4,7-12,14,16,19H,5-6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 5.21, 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-phenoxy-3-(trifluoromethyl)phenyl]-5-methyl-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).