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

C28H28F3N7O2 — CID 171362349

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCc1ccccc1Oc1ccc(NC(=O)c2ccn(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1C(F)(F)F
InChIInChI=1S/C28H28F3N7O2/c1-18-5-2-3-7-23(18)40-24-9-8-21(26(25(24)28(29,30)31)37-13-4-6-19(15-32)17-37)35-27(39)22-11-14-38(36-22)20-10-12-33-34-16-20/h2-3,5,7-12,14,16,19H,4,6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1
InChIKeyXNFATHAFWYYJIM-IBGZPJMESA-N
MW551.57 g/mol
LogP5.21
Rot. Bonds7

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

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362349) 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-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362349
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCc1ccccc1Oc1ccc(NC(=O)c2ccn(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1C(F)(F)F
InChIInChI=1S/C28H28F3N7O2/c1-18-5-2-3-7-23(18)40-24-9-8-21(26(25(24)28(29,30)31)37-13-4-6-19(15-32)17-37)35-27(39)22-11-14-38(36-22)20-10-12-33-34-16-20/h2-3,5,7-12,14,16,19H,4,6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1
InChIKeyXNFATHAFWYYJIM-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-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362349) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-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-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is Cc1ccccc1Oc1ccc(NC(=O)c2ccn(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1C(F)(F)F.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is XNFATHAFWYYJIM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-18-5-2-3-7-23(18)40-24-9-8-21(26(25(24)28(29,30)31)37-13-4-6-19(15-32)17-37)35-27(39)22-11-14-38(36-22)20-10-12-33-34-16-20/h2-3,5,7-12,14,16,19H,4,6,13,15,17,32H2,1H3,(H,35,39)/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-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-(2-methylphenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).