1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one

C45H46ClF5N10O2 — CID 160657114

IUPAC1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3F)c2-c2ccncn2)CC1.CC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1
InChIInChI=1S/C23H23F4N5O.C22H23ClFN5O/c1-13(2)22(33)32-10-7-14(8-11-32)20-18(17-6-9-28-12-29-17)21(31-30-20)15-4-3-5-16(19(15)24)23(25,26)27;1-13(2)22(30)29-10-7-14(8-11-29)20-18(17-6-9-25-12-26-17)21(28-27-20)15-4-3-5-16(23)19(15)24/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,30,31);3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyRLESJMGSEUQLAD-UHFFFAOYSA-N
MW889.37 g/mol
LogP9.74
Rot. Bonds8

About 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 160657114) has the molecular formula C45H46ClF5N10O2 and a molecular weight of 889.37 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID160657114
Molecular FormulaC45H46ClF5N10O2
Molecular Weight889.37 g/mol
Exact Mass888.34
IUPAC Name1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3F)c2-c2ccncn2)CC1.CC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1
InChIInChI=1S/C23H23F4N5O.C22H23ClFN5O/c1-13(2)22(33)32-10-7-14(8-11-32)20-18(17-6-9-28-12-29-17)21(31-30-20)15-4-3-5-16(19(15)24)23(25,26)27;1-13(2)22(30)29-10-7-14(8-11-29)20-18(17-6-9-25-12-26-17)21(28-27-20)15-4-3-5-16(23)19(15)24/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,30,31);3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyRLESJMGSEUQLAD-UHFFFAOYSA-N
XLogP9.74
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.37
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
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-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10070470
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-(3-chloro-4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10387164
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60032973
1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60032976
1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 60084397
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 60084411
(2S)-1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 60084422
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 60084423
(2R)-1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 60084431

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 160657114) is 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3F)c2-c2ccncn2)CC1.CC(C)C(=O)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RLESJMGSEUQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O.C22H23ClFN5O/c1-13(2)22(33)32-10-7-14(8-11-32)20-18(17-6-9-28-12-29-17)21(31-30-20)15-4-3-5-16(19(15)24)23(25,26)27;1-13(2)22(30)29-10-7-14(8-11-29)20-18(17-6-9-25-12-26-17)21(28-27-20)15-4-3-5-16(23)19(15)24/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,30,31);3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 889.37 g/mol, XLogP of 9.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 160657114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).