2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one

C80H82F8N18O2 — CID 159242691

IUPAC2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(CF)n2)c1.FCc1ccn(-c2nc(Cc3ccc(F)cc3)cc(N3CCCCC3)n2)n1.Fc1ccc(Cc2cc(N3CCCCC3)nc(-n3ccc(C(F)F)n3)n2)cc1
InChIInChI=1S/C20H20F3N5.C20H21F2N5.C20H20F2N4O.C20H21FN4O/c21-15-6-4-14(5-7-15)12-16-13-18(27-9-2-1-3-10-27)25-20(24-16)28-11-8-17(26-28)19(22)23;21-14-17-8-11-27(25-17)20-23-18(12-15-4-6-16(22)7-5-15)13-19(24-20)26-9-2-1-3-10-26;1-13-3-7-16(8-4-13)23-18-11-15(6-5-14(2)27)12-19(24-18)26-10-9-17(25-26)20(21)22;1-14-3-7-17(8-4-14)22-19-11-16(6-5-15(2)26)12-20(23-19)25-10-9-18(13-21)24-25/h4-8,11,13,19H,1-3,9-10,12H2;4-8,11,13H,1-3,9-10,12,14H2;3-4,7-12,20H,5-6H2,1-2H3,(H,23,24);3-4,7-12H,5-6,13H2,1-2H3,(H,22,23)
InChIKeyKUHFPBMEXBCIFY-UHFFFAOYSA-N
MW1479.64 g/mol
LogP17.26
Rot. Bonds24

About 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one

2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one (PubChem CID 159242691) has the molecular formula C80H82F8N18O2 and a molecular weight of 1479.64 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one.

Molecular Properties

Compound Name2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one
PubChem CID159242691
Molecular FormulaC80H82F8N18O2
Molecular Weight1479.64 g/mol
Exact Mass1478.67
IUPAC Name2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(CF)n2)c1.FCc1ccn(-c2nc(Cc3ccc(F)cc3)cc(N3CCCCC3)n2)n1.Fc1ccc(Cc2cc(N3CCCCC3)nc(-n3ccc(C(F)F)n3)n2)cc1
InChIInChI=1S/C20H20F3N5.C20H21F2N5.C20H20F2N4O.C20H21FN4O/c21-15-6-4-14(5-7-15)12-16-13-18(27-9-2-1-3-10-27)25-20(24-16)28-11-8-17(26-28)19(22)23;21-14-17-8-11-27(25-17)20-23-18(12-15-4-6-16(22)7-5-15)13-19(24-20)26-9-2-1-3-10-26;1-13-3-7-16(8-4-13)23-18-11-15(6-5-14(2)27)12-19(24-18)26-10-9-17(25-26)20(21)22;1-14-3-7-17(8-4-14)22-19-11-16(6-5-15(2)26)12-20(23-19)25-10-9-18(13-21)24-25/h4-8,11,13,19H,1-3,9-10,12H2;4-8,11,13H,1-3,9-10,12,14H2;3-4,7-12,20H,5-6H2,1-2H3,(H,23,24);3-4,7-12H,5-6,13H2,1-2H3,(H,22,23)
InChIKeyKUHFPBMEXBCIFY-UHFFFAOYSA-N
XLogP17.26
TPSA213.30 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms108
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.64
LogP ≤ 517.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one?
The IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one (CID 159242691) is 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one.
What is the SMILES notation for 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one?
The canonical SMILES for 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one is CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(CF)n2)c1.FCc1ccn(-c2nc(Cc3ccc(F)cc3)cc(N3CCCCC3)n2)n1.Fc1ccc(Cc2cc(N3CCCCC3)nc(-n3ccc(C(F)F)n3)n2)cc1.
What is the InChIKey of 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one?
The InChIKey is KUHFPBMEXBCIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5.C20H21F2N5.C20H20F2N4O.C20H21FN4O/c21-15-6-4-14(5-7-15)12-16-13-18(27-9-2-1-3-10-27)25-20(24-16)28-11-8-17(26-28)19(22)23;21-14-17-8-11-27(25-17)20-23-18(12-15-4-6-16(22)7-5-15)13-19(24-20)26-9-2-1-3-10-26;1-13-3-7-16(8-4-13)23-18-11-15(6-5-14(2)27)12-19(24-18)26-10-9-17(25-26)20(21)22;1-14-3-7-17(8-4-14)22-19-11-16(6-5-15(2)26)12-20(23-19)25-10-9-18(13-21)24-25/h4-8,11,13,19H,1-3,9-10,12H2;4-8,11,13H,1-3,9-10,12,14H2;3-4,7-12,20H,5-6H2,1-2H3,(H,23,24);3-4,7-12H,5-6,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one?
2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one has a molecular weight of 1479.64 g/mol, XLogP of 17.26, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one is sourced from PubChem (CID 159242691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).