4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine

C47H49F7N8O5S — CID 157069369

IUPAC4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)F)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C23H24F2N4O.C21H22N4O.C3H3F5O3S/c1-30-19-4-2-3-18(13-19)20-14-27-23(17-5-9-26-10-6-17)28-22(20)16-7-11-29(12-8-16)15-21(24)25;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;4-2(5)1-11-12(9,10)3(6,7)8/h2-6,9-10,13-14,16,21H,7-8,11-12,15H2,1H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;2H,1H2
InChIKeyACGAOWWDGYODGG-UHFFFAOYSA-N
MW971.01 g/mol
LogP9.46
Rot. Bonds13

About 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine

4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine (PubChem CID 157069369) has the molecular formula C47H49F7N8O5S and a molecular weight of 971.01 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
PubChem CID157069369
Molecular FormulaC47H49F7N8O5S
Molecular Weight971.01 g/mol
Exact Mass970.34
IUPAC Name4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)F)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C23H24F2N4O.C21H22N4O.C3H3F5O3S/c1-30-19-4-2-3-18(13-19)20-14-27-23(17-5-9-26-10-6-17)28-22(20)16-7-11-29(12-8-16)15-21(24)25;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;4-2(5)1-11-12(9,10)3(6,7)8/h2-6,9-10,13-14,16,21H,7-8,11-12,15H2,1H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;2H,1H2
InChIKeyACGAOWWDGYODGG-UHFFFAOYSA-N
XLogP9.46
TPSA154.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.01
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine with MolForge

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Related Compounds

N-[4-({4-[5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide
CID 42472444
4-[1-(2,6-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26355114
4-[1-(2,3-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42421170
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42501824
N-[2-(3-methoxyphenyl)ethyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 11720416
5-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 23000423
4-[1-(3,4-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26359516
4-[1-(3-Fluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42346963
5,7-difluoro-3-methyl-N-(2-morpholino-5-(3-(trifluoromethoxy)phenyl)pyridin-4-yl)-2-(pyridin-2-yl)-quinolin-4-amine
CID 56597984
2-Ethoxy-4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(2-methoxy-4-pyridinyl)-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 57118194
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 66599967
4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66600125

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine (CID 157069369) is 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)F)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)F)C(F)(F)F.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The InChIKey is ACGAOWWDGYODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O.C21H22N4O.C3H3F5O3S/c1-30-19-4-2-3-18(13-19)20-14-27-23(17-5-9-26-10-6-17)28-22(20)16-7-11-29(12-8-16)15-21(24)25;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;4-2(5)1-11-12(9,10)3(6,7)8/h2-6,9-10,13-14,16,21H,7-8,11-12,15H2,1H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;2H,1H2.
What are the key properties of 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine has a molecular weight of 971.01 g/mol, XLogP of 9.46, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 157069369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).