1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H35ClF3N7O — CID 166542789

IUPAC1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CC(F)(F)F)CC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C28H35ClF3N7O/c1-6-22(40)37-9-7-19(8-10-37)39-18(3)23(24-20-14-33-34-21(20)13-17(2)25(24)29)26(35-39)38-12-11-36(15-27(38,4)5)16-28(30,31)32/h6,13-14,19H,1,7-12,15-16H2,2-5H3,(H,33,34)
InChIKeyPVDKDMMXICAYBK-UHFFFAOYSA-N
MW578.08 g/mol
LogP5.51
Rot. Bonds5

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166542789) has the molecular formula C28H35ClF3N7O and a molecular weight of 578.08 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166542789
Molecular FormulaC28H35ClF3N7O
Molecular Weight578.08 g/mol
Exact Mass577.25
IUPAC Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CC(F)(F)F)CC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C28H35ClF3N7O/c1-6-22(40)37-9-7-19(8-10-37)39-18(3)23(24-20-14-33-34-21(20)13-17(2)25(24)29)26(35-39)38-12-11-36(15-27(38,4)5)16-28(30,31)32/h6,13-14,19H,1,7-12,15-16H2,2-5H3,(H,33,34)
InChIKeyPVDKDMMXICAYBK-UHFFFAOYSA-N
XLogP5.51
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.08
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118019010
CID 118019010
CID 135148667
CID 135148667
CID 139388571
CID 139388571
CID 163215252
CID 163215252
CID 163215257
CID 163215257
CID 163215276
CID 163215276
CID 156501385
CID 156501385
CID 156792260
CID 156792260
CID 163221386
CID 163221386
CID 164520270
CID 164520270
CID 164520306
CID 164520306
CID 164520310
CID 164520310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 166542789) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCN(CC(F)(F)F)CC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PVDKDMMXICAYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N7O/c1-6-22(40)37-9-7-19(8-10-37)39-18(3)23(24-20-14-33-34-21(20)13-17(2)25(24)29)26(35-39)38-12-11-36(15-27(38,4)5)16-28(30,31)32/h6,13-14,19H,1,7-12,15-16H2,2-5H3,(H,33,34).
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 578.08 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).