3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide

C28H25N3O2 — CID 167658361

IUPAC3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C28H25N3O2/c1-18-10-9-13-21(16-18)28(33)29-27-24(32)17-23-25(26(27)20-11-5-3-6-12-20)19(2)30-31(23)22-14-7-4-8-15-22/h3-16,26-27H,17H2,1-2H3,(H,29,33)/t26-,27+/m0/s1
InChIKeyRPDDDPMMWGFPNX-RRPNLBNLSA-N
MW435.53 g/mol
LogP4.54
Rot. Bonds4

About 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide

3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide (PubChem CID 167658361) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
PubChem CID167658361
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C28H25N3O2/c1-18-10-9-13-21(16-18)28(33)29-27-24(32)17-23-25(26(27)20-11-5-3-6-12-20)19(2)30-31(23)22-14-7-4-8-15-22/h3-16,26-27H,17H2,1-2H3,(H,29,33)/t26-,27+/m0/s1
InChIKeyRPDDDPMMWGFPNX-RRPNLBNLSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.54
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-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155541465
3-methyl-N-[(4R,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558048
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
N-[(4R,5S)-4-(3-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558049
3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 164940398
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1-phenyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155559182
N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167700365
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)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558219
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)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide?
The IUPAC name of 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide (CID 167658361) is 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide is Cc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide?
The InChIKey is RPDDDPMMWGFPNX-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-18-10-9-13-21(16-18)28(33)29-27-24(32)17-23-25(26(27)20-11-5-3-6-12-20)19(2)30-31(23)22-14-7-4-8-15-22/h3-16,26-27H,17H2,1-2H3,(H,29,33)/t26-,27+/m0/s1.
What are the key properties of 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide?
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide has a molecular weight of 435.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide is sourced from PubChem (CID 167658361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).