3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide

C26H26ClFN6O3 — CID 162657809

IUPAC3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O3/c1-29-24(35)17-2-3-18(22(27)12-17)14-32-10-8-26(37,9-11-32)15-33-16-30-23-21(25(33)36)13-31-34(23)20-6-4-19(28)5-7-20/h2-7,12-13,16,37H,8-11,14-15H2,1H3,(H,29,35)
InChIKeyOIEDGDIBDQEWQN-UHFFFAOYSA-N
MW524.98 g/mol
LogP2.76
Rot. Bonds6

About 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide

3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 162657809) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
PubChem CID162657809
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC Name3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O3/c1-29-24(35)17-2-3-18(22(27)12-17)14-32-10-8-26(37,9-11-32)15-33-16-30-23-21(25(33)36)13-31-34(23)20-6-4-19(28)5-7-20/h2-7,12-13,16,37H,8-11,14-15H2,1H3,(H,29,35)
InChIKeyOIEDGDIBDQEWQN-UHFFFAOYSA-N
XLogP2.76
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-(2-((2,6-dichloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44569945
5-amino-N-(2-((N-ethyl-2,6-difluorobenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24809711
5-Amino-N-[2-({ethyl[(2-fluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24958028
5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961686
5-amino-N-(2-((2-chloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24961687
5-amino-N-[2-[[(3-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961689
5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961690
5-amino-N-[2-[[(4-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24962051
5-amino-N-[2-[[(2-chloro-4-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24962055
5-Amino-N-[2-({[(2,6-difluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570223
5-Amino-N-(2-{[[(2,6-difluorophenyl)carbonyl](methyl)amino]methyl}-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570224
5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide (CID 162657809) is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is OIEDGDIBDQEWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-29-24(35)17-2-3-18(22(27)12-17)14-32-10-8-26(37,9-11-32)15-33-16-30-23-21(25(33)36)13-31-34(23)20-6-4-19(28)5-7-20/h2-7,12-13,16,37H,8-11,14-15H2,1H3,(H,29,35).
What are the key properties of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide?
3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 524.98 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 162657809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).