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

C27H26ClF3N8O2 — CID 171362337

IUPACN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C27H26ClF3N8O2/c1-37-12-13-38(16-18(37)14-32)25-20(35-26(40)21-9-11-39(36-21)17-8-10-33-34-15-17)6-7-23(24(25)27(29,30)31)41-22-5-3-2-4-19(22)28/h2-11,15,18H,12-14,16,32H2,1H3,(H,35,40)/t18-/m0/s1
InChIKeyJTUMGLGFBNVQEL-SFHVURJKSA-N
MW587.01 g/mol
LogP4.46
Rot. Bonds7

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

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362337) has the molecular formula C27H26ClF3N8O2 and a molecular weight of 587.01 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362337
Molecular FormulaC27H26ClF3N8O2
Molecular Weight587.01 g/mol
Exact Mass586.18
IUPAC NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C27H26ClF3N8O2/c1-37-12-13-38(16-18(37)14-32)25-20(35-26(40)21-9-11-39(36-21)17-8-10-33-34-15-17)6-7-23(24(25)27(29,30)31)41-22-5-3-2-4-19(22)28/h2-11,15,18H,12-14,16,32H2,1H3,(H,35,40)/t18-/m0/s1
InChIKeyJTUMGLGFBNVQEL-SFHVURJKSA-N
XLogP4.46
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.01
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362337) is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-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)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is JTUMGLGFBNVQEL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26ClF3N8O2/c1-37-12-13-38(16-18(37)14-32)25-20(35-26(40)21-9-11-39(36-21)17-8-10-33-34-15-17)6-7-23(24(25)27(29,30)31)41-22-5-3-2-4-19(22)28/h2-11,15,18H,12-14,16,32H2,1H3,(H,35,40)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 587.01 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).