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

C29H38ClFN6O3 — CID 46913328

IUPAC4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)c1cccc(F)c1
InChIInChI=1S/C29H38ClFN6O3/c1-35(22-5-3-4-21(31)12-22)28(39)32-16-17-6-8-37(9-7-17)27-23(30)25(34-36(27)2)26(38)33-24-19-10-18-11-20(24)15-29(40,13-18)14-19/h3-5,12,17-20,24,40H,6-11,13-16H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyCCLQKMNPBCAYDL-UHFFFAOYSA-N
MW573.11 g/mol
LogP3.94
Rot. Bonds6

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

4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913328) has the molecular formula C29H38ClFN6O3 and a molecular weight of 573.11 g/mol. Its IUPAC name is 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913328
Molecular FormulaC29H38ClFN6O3
Molecular Weight573.11 g/mol
Exact Mass572.27
IUPAC Name4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)c1cccc(F)c1
InChIInChI=1S/C29H38ClFN6O3/c1-35(22-5-3-4-21(31)12-22)28(39)32-16-17-6-8-37(9-7-17)27-23(30)25(34-36(27)2)26(38)33-24-19-10-18-11-20(24)15-29(40,13-18)14-19/h3-5,12,17-20,24,40H,6-11,13-16H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyCCLQKMNPBCAYDL-UHFFFAOYSA-N
XLogP3.94
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.11
LogP ≤ 53.94
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
4-Chloro-5-[(5-hydroxy-2-adamantyl)-[3-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-methylpyrazole-3-carboxamide
CID 140274726
5-[(4,5-difluoro-2-pyridinyl)-methylamino]-1-ethyl-N-(5-hydroxy-2-adamantyl)pyrazole-3-carboxamide
CID 164113134
N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide
CID 46896678
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-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913227
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-[[[(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913328) is 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(C(=O)NCC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)c1cccc(F)c1.
What is the InChIKey of 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is CCLQKMNPBCAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN6O3/c1-35(22-5-3-4-21(31)12-22)28(39)32-16-17-6-8-37(9-7-17)27-23(30)25(34-36(27)2)26(38)33-24-19-10-18-11-20(24)15-29(40,13-18)14-19/h3-5,12,17-20,24,40H,6-11,13-16H2,1-2H3,(H,32,39)(H,33,38).
What are the key properties of 4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 573.11 g/mol, XLogP of 3.94, 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-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).