4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C28H35ClFN5O3 — CID 46913227

IUPAC4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNC(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H35ClFN5O3/c1-34-27(35-8-6-16(7-9-35)15-31-25(36)20-4-2-3-5-21(20)30)22(29)24(33-34)26(37)32-23-18-10-17-11-19(23)14-28(38,12-17)13-18/h2-5,16-19,23,38H,6-15H2,1H3,(H,31,36)(H,32,37)
InChIKeyZTIICLOXHCBVMO-UHFFFAOYSA-N
MW544.07 g/mol
LogP3.53
Rot. Bonds6

About 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913227) has the molecular formula C28H35ClFN5O3 and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913227
Molecular FormulaC28H35ClFN5O3
Molecular Weight544.07 g/mol
Exact Mass543.24
IUPAC Name4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNC(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H35ClFN5O3/c1-34-27(35-8-6-16(7-9-35)15-31-25(36)20-4-2-3-5-21(20)30)22(29)24(33-34)26(37)32-23-18-10-17-11-19(23)14-28(38,12-17)13-18/h2-5,16-19,23,38H,6-15H2,1H3,(H,31,36)(H,32,37)
InChIKeyZTIICLOXHCBVMO-UHFFFAOYSA-N
XLogP3.53
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 67043252
benzyl (3S)-3-[[4-fluoro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391770
5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
CID 46896881
4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913226
4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913327
4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913328
4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913329
5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
CID 46913331
4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913435
4-chloro-5-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913436
4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913437
4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913538

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913227) is 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCC(CNC(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is ZTIICLOXHCBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O3/c1-34-27(35-8-6-16(7-9-35)15-31-25(36)20-4-2-3-5-21(20)30)22(29)24(33-34)26(37)32-23-18-10-17-11-19(23)14-28(38,12-17)13-18/h2-5,16-19,23,38H,6-15H2,1H3,(H,31,36)(H,32,37).
What are the key properties of 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 544.07 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).