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

C27H23FN4O2 — CID 167545037

IUPACN-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccn3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-6-5-7-19(14-16)27(34)30-26-22(33)15-21-24(25(26)18-9-11-20(28)12-10-18)17(2)31-32(21)23-8-3-4-13-29-23/h3-14,25-26H,15H2,1-2H3,(H,30,34)/t25-,26+/m0/s1
InChIKeyBRIKBNBJOQAZEU-IZZNHLLZSA-N
MW454.51 g/mol
LogP4.08
Rot. Bonds4

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

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide (PubChem CID 167545037) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
PubChem CID167545037
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccn3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-6-5-7-19(14-16)27(34)30-26-22(33)15-21-24(25(26)18-9-11-20(28)12-10-18)17(2)31-32(21)23-8-3-4-13-29-23/h3-14,25-26H,15H2,1-2H3,(H,30,34)/t25-,26+/m0/s1
InChIKeyBRIKBNBJOQAZEU-IZZNHLLZSA-N
XLogP4.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167658361
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-[(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)-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-[(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,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)-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
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-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
CID 167700365
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The IUPAC name of 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) is N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2C(=O)Cc3c(c(C)nn3-c3ccccn3)[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
The InChIKey is BRIKBNBJOQAZEU-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-16-6-5-7-19(14-16)27(34)30-26-22(33)15-21-24(25(26)18-9-11-20(28)12-10-18)17(2)31-32(21)23-8-3-4-13-29-23/h3-14,25-26H,15H2,1-2H3,(H,30,34)/t25-,26+/m0/s1.
What are the key properties of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide?
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-pyridin-2-yl-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide is sourced from PubChem (CID 167545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).