butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C31H41F3N8O3 — CID 175445310

IUPACbutanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCCCC(=O)O.CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C27H33F3N8O.C4H8O2/c1-31-15-20-17-37(14-13-36(20)2)25-22(8-7-21(18-5-3-4-6-18)24(25)27(28,29)30)34-26(39)23-10-12-38(35-23)19-9-11-32-33-16-19;1-2-3-4(5)6/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);2-3H2,1H3,(H,5,6)/t20-;/m0./s1
InChIKeyFKNOGGUPDAKXIA-BDQAORGHSA-N
MW630.72 g/mol
LogP4.80
Rot. Bonds9

About butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 175445310) has the molecular formula C31H41F3N8O3 and a molecular weight of 630.72 g/mol. Its IUPAC name is butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Namebutanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID175445310
Molecular FormulaC31H41F3N8O3
Molecular Weight630.72 g/mol
Exact Mass630.33
IUPAC Namebutanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCCCC(=O)O.CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C27H33F3N8O.C4H8O2/c1-31-15-20-17-37(14-13-36(20)2)25-22(8-7-21(18-5-3-4-6-18)24(25)27(28,29)30)34-26(39)23-10-12-38(35-23)19-9-11-32-33-16-19;1-2-3-4(5)6/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);2-3H2,1H3,(H,5,6)/t20-;/m0./s1
InChIKeyFKNOGGUPDAKXIA-BDQAORGHSA-N
XLogP4.80
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 175445310) is butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CCCC(=O)O.CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.
What is the InChIKey of butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is FKNOGGUPDAKXIA-BDQAORGHSA-N. The full InChI is InChI=1S/C27H33F3N8O.C4H8O2/c1-31-15-20-17-37(14-13-36(20)2)25-22(8-7-21(18-5-3-4-6-18)24(25)27(28,29)30)34-26(39)23-10-12-38(35-23)19-9-11-32-33-16-19;1-2-3-4(5)6/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);2-3H2,1H3,(H,5,6)/t20-;/m0./s1.
What are the key properties of butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175445310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).