N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide

C21H23N5OS — CID 42148100

IUPACN-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)CSc2ncccn2)C1
InChIInChI=1S/C21H23N5OS/c1-21(2)11-17(25-19(27)14-28-20-22-9-6-10-23-20)16-13-24-26(18(16)12-21)15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyFRBSHTBQHFQIGJ-KRWDZBQOSA-N
MW393.52 g/mol
LogP3.58
Rot. Bonds5

About N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide

N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 42148100) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID42148100
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)CSc2ncccn2)C1
InChIInChI=1S/C21H23N5OS/c1-21(2)11-17(25-19(27)14-28-20-22-9-6-10-23-20)16-13-24-26(18(16)12-21)15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyFRBSHTBQHFQIGJ-KRWDZBQOSA-N
XLogP3.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide with MolForge

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Related Compounds

N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-pyrazin-2-ylpropanamide
CID 45253119
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
CID 102454416
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazine-2-carboxamide
CID 42515367
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(2,3,6-trifluorophenyl)acetamide
CID 45189876
N-[(4R)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-methoxyphenyl)propanamide
CID 25374120
N-[(4R)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-3,4,5-trimethoxybenzamide
CID 42591856
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)acetamide
CID 24818901
N-[(4R)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 42567424
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]furan-3-carboxamide
CID 26333048
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24791974
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
CID 72935886
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide;hydrochloride
CID 154898311

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide (CID 42148100) is N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide is CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)CSc2ncccn2)C1.
What is the InChIKey of N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is FRBSHTBQHFQIGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-21(2)11-17(25-19(27)14-28-20-22-9-6-10-23-20)16-13-24-26(18(16)12-21)15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 393.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 42148100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).