N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide

C24H29FN4O2 — CID 86894062

IUPACN-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccnn1Cc1ccccc1F
InChIInChI=1S/C24H29FN4O2/c25-20-4-2-1-3-19(20)15-29-21(5-8-27-29)28-22(30)6-7-26-23(31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-5,8,16-18H,6-7,9-15H2,(H,26,31)(H,28,30)
InChIKeyJZROIBGYRCKFSW-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.73
Rot. Bonds7

About N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 86894062) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID86894062
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC NameN-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccnn1Cc1ccccc1F
InChIInChI=1S/C24H29FN4O2/c25-20-4-2-1-3-19(20)15-29-21(5-8-27-29)28-22(30)6-7-26-23(31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-5,8,16-18H,6-7,9-15H2,(H,26,31)(H,28,30)
InChIKeyJZROIBGYRCKFSW-UHFFFAOYSA-N
XLogP3.73
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzylpyrazol-3-yl)adamantane-1-carboxamide
CID 35577295
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
2-(2,3-dihydro-1H-inden-1-yl)-N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 86955815
1-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 86802352
N-[3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 51233551
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
N-[3-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630834
1-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 99714480
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]adamantane-1-carboxamide
CID 24612713
4-chloro-N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
CID 56802974
(2S)-N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropanamide
CID 99808571

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide (CID 86894062) is N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccnn1Cc1ccccc1F.
What is the InChIKey of N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is JZROIBGYRCKFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-20-4-2-1-3-19(20)15-29-21(5-8-27-29)28-22(30)6-7-26-23(31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-5,8,16-18H,6-7,9-15H2,(H,26,31)(H,28,30).
What are the key properties of N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 86894062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).