1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate

C42H42Cl2F2N10O6 — CID 157379607

IUPAC1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate
SMILESCC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.O.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClFN5O3.C20H19ClFN5O2.H2O/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24;21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28);1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1H2
InChIKeyQVUCMWSXBUNPBN-UHFFFAOYSA-N
MW891.76 g/mol
LogP5.80
Rot. Bonds9

About 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate

1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate (PubChem CID 157379607) has the molecular formula C42H42Cl2F2N10O6 and a molecular weight of 891.76 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate
PubChem CID157379607
Molecular FormulaC42H42Cl2F2N10O6
Molecular Weight891.76 g/mol
Exact Mass890.26
IUPAC Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate
SMILESCC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.O.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClFN5O3.C20H19ClFN5O2.H2O/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24;21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28);1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1H2
InChIKeyQVUCMWSXBUNPBN-UHFFFAOYSA-N
XLogP5.80
TPSA227.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.76
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate 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

Sd-0006
CID 9865587
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
p38 MAPK-IN-2
CID 10364560
1-[4-[3-(5-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10001920
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10006115
1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10070470
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10074792
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10319694
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10345933
1-[4-[3-(3-chloro-4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10387164
1-[4-[3-(4-chloro-3-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10387165
1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10412206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate?
The IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate (CID 157379607) is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate.
What is the SMILES notation for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate?
The canonical SMILES for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate is CC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.O.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate?
The InChIKey is QVUCMWSXBUNPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3.C20H19ClFN5O2.H2O/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24;21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28);1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1H2.
What are the key properties of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate?
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate has a molecular weight of 891.76 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate;hydrate is sourced from PubChem (CID 157379607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).