N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide

C26H28FN3O2 — CID 167649698

IUPACN-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
SMILESCCC(C)n1nc(C)c2c1CC(=O)[C@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O2/c1-5-16(3)30-21-14-22(31)25(28-26(32)19-8-6-7-15(2)13-19)24(23(21)17(4)29-30)18-9-11-20(27)12-10-18/h6-13,16,24-25H,5,14H2,1-4H3,(H,28,32)/t16?,24-,25-/m0/s1
InChIKeyQJVRQSSPRLLEOA-MRWMTASISA-N
MW433.53 g/mol
LogP4.67
Rot. Bonds5

About N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide

N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide (PubChem CID 167649698) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
PubChem CID167649698
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
SMILESCCC(C)n1nc(C)c2c1CC(=O)[C@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O2/c1-5-16(3)30-21-14-22(31)25(28-26(32)19-8-6-7-15(2)13-19)24(23(21)17(4)29-30)18-9-11-20(27)12-10-18/h6-13,16,24-25H,5,14H2,1-4H3,(H,28,32)/t16?,24-,25-/m0/s1
InChIKeyQJVRQSSPRLLEOA-MRWMTASISA-N
XLogP4.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
CID 167545037
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167658361
N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
CID 167635701
N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
CID 167690112
N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242427
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-7-(2-oxopropyl)-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155562252
N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167700365
N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558219
N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
CID 155424516
N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084757

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide (CID 167649698) is N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide is CCC(C)n1nc(C)c2c1CC(=O)[C@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.
What is the InChIKey of N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The InChIKey is QJVRQSSPRLLEOA-MRWMTASISA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-5-16(3)30-21-14-22(31)25(28-26(32)19-8-6-7-15(2)13-19)24(23(21)17(4)29-30)18-9-11-20(27)12-10-18/h6-13,16,24-25H,5,14H2,1-4H3,(H,28,32)/t16?,24-,25-/m0/s1.
What are the key properties of N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide has a molecular weight of 433.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide is sourced from PubChem (CID 167649698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).