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

C27H34ClFN6O3 — CID 46913435

IUPAC4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)N[C@@H]1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C1)c1ccc(F)cc1
InChIInChI=1S/C27H34ClFN6O3/c1-33(20-5-3-18(29)4-6-20)26(37)30-19-7-8-35(14-19)25-21(28)23(32-34(25)2)24(36)31-22-16-9-15-10-17(22)13-27(38,11-15)12-16/h3-6,15-17,19,22,38H,7-14H2,1-2H3,(H,30,37)(H,31,36)/t15?,16?,17?,19-,22?,27?/m1/s1
InChIKeyZVGDHYQZBRCYQL-RMYZGITJSA-N
MW545.06 g/mol
LogP3.31
Rot. Bonds5

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

4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913435) has the molecular formula C27H34ClFN6O3 and a molecular weight of 545.06 g/mol. Its IUPAC name is 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913435
Molecular FormulaC27H34ClFN6O3
Molecular Weight545.06 g/mol
Exact Mass544.24
IUPAC Name4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)N[C@@H]1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C1)c1ccc(F)cc1
InChIInChI=1S/C27H34ClFN6O3/c1-33(20-5-3-18(29)4-6-20)26(37)30-19-7-8-35(14-19)25-21(28)23(32-34(25)2)24(36)31-22-16-9-15-10-17(22)13-27(38,11-15)12-16/h3-6,15-17,19,22,38H,7-14H2,1-2H3,(H,30,37)(H,31,36)/t15?,16?,17?,19-,22?,27?/m1/s1
InChIKeyZVGDHYQZBRCYQL-RMYZGITJSA-N
XLogP3.31
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-cyano-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 163670368
4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 67043252
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-[[[(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-[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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913435) is 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(C(=O)N[C@@H]1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C1)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is ZVGDHYQZBRCYQL-RMYZGITJSA-N. The full InChI is InChI=1S/C27H34ClFN6O3/c1-33(20-5-3-18(29)4-6-20)26(37)30-19-7-8-35(14-19)25-21(28)23(32-34(25)2)24(36)31-22-16-9-15-10-17(22)13-27(38,11-15)12-16/h3-6,15-17,19,22,38H,7-14H2,1-2H3,(H,30,37)(H,31,36)/t15?,16?,17?,19-,22?,27?/m1/s1.
What are the key properties of 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 545.06 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).