N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide

C21H21FN4O2 — CID 42213796

IUPACN-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C21H21FN4O2/c1-21(2)10-18(24-20(27)14-5-4-8-25(28)13-14)17-12-23-26(19(17)11-21)16-7-3-6-15(22)9-16/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyYSQGEBZSROTEPN-GOSISDBHSA-N
MW380.42 g/mol
LogP3.09
Rot. Bonds3

About N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 42213796) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID42213796
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C21H21FN4O2/c1-21(2)10-18(24-20(27)14-5-4-8-25(28)13-14)17-12-23-26(19(17)11-21)16-7-3-6-15(22)9-16/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyYSQGEBZSROTEPN-GOSISDBHSA-N
XLogP3.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 97117627
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 72857429
2-ethyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazole-3-carboxamide
CID 24817234
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide;hydrochloride
CID 154898311
N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 97141764
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]quinoxaline-5-carboxamide
CID 45214218
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-pyrazol-1-ylpropanamide
CID 45175775
N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 26321368
N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 26321370
2-(3-chloro-6-oxopyridazin-1-yl)-N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 42509767
3-[[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 26335145
2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 45216508

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 42213796) is N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide is CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is YSQGEBZSROTEPN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-21(2)10-18(24-20(27)14-5-4-8-25(28)13-14)17-12-23-26(19(17)11-21)16-7-3-6-15(22)9-16/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 42213796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).