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

C31H39F3N8O5 — CID 174104423

IUPACbutanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C27H33F3N8O.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyRKSPMZXZOSOBQX-BDQAORGHSA-N
MW660.70 g/mol
LogP3.87
Rot. Bonds10

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

butanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 174104423) has the molecular formula C31H39F3N8O5 and a molecular weight of 660.70 g/mol. Its IUPAC name is butanedioic 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 Namebutanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID174104423
Molecular FormulaC31H39F3N8O5
Molecular Weight660.70 g/mol
Exact Mass660.30
IUPAC Namebutanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C27H33F3N8O.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyRKSPMZXZOSOBQX-BDQAORGHSA-N
XLogP3.87
TPSA165.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.70
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze butanedioic 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 butanedioic 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 butanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 174104423) is butanedioic 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 butanedioic 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 butanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic 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 RKSPMZXZOSOBQX-BDQAORGHSA-N. The full InChI is InChI=1S/C27H33F3N8O.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,16,18,20,31H,3-6,13-15,17H2,1-2H3,(H,34,39);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1.
What are the key properties of butanedioic acid;N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
butanedioic 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 660.70 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic 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 174104423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).