(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide

C24H30N4O2 — CID 11531574

IUPAC(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C24H30N4O2/c1-23(2,19-5-3-15(4-6-19)18-12-26-27-13-18)22(30)28-20-16-7-14-8-17(20)11-24(9-14,10-16)21(25)29/h3-6,12-14,16-17,20H,7-11H2,1-2H3,(H2,25,29)(H,26,27)(H,28,30)/t14?,16-,17+,20?,24?
InChIKeyXGQIPLIIPCRKFQ-NZBFBSQQSA-N
MW406.53 g/mol
LogP3.15
Rot. Bonds5

About (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide

(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 11531574) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide
PubChem CID11531574
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C24H30N4O2/c1-23(2,19-5-3-15(4-6-19)18-12-26-27-13-18)22(30)28-20-16-7-14-8-17(20)11-24(9-14,10-16)21(25)29/h3-6,12-14,16-17,20H,7-11H2,1-2H3,(H2,25,29)(H,26,27)(H,28,30)/t14?,16-,17+,20?,24?
InChIKeyXGQIPLIIPCRKFQ-NZBFBSQQSA-N
XLogP3.15
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide (CID 11531574) is (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide is CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is XGQIPLIIPCRKFQ-NZBFBSQQSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-23(2,19-5-3-15(4-6-19)18-12-26-27-13-18)22(30)28-20-16-7-14-8-17(20)11-24(9-14,10-16)21(25)29/h3-6,12-14,16-17,20H,7-11H2,1-2H3,(H2,25,29)(H,26,27)(H,28,30)/t14?,16-,17+,20?,24?.
What are the key properties of (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide?
(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11531574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).