N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane

C29H31F2N3O3 — CID 158892710

IUPACN-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane
SMILESC.COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2(C)CC2)cc1F
InChIInChI=1S/C28H27F2N3O3.CH4/c1-17(32-27(34)28(2)12-13-28)26(18-4-11-25(35-3)23(30)15-18)36-22-9-10-24-19(14-22)16-31-33(24)21-7-5-20(29)6-8-21;/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34);1H4/t17-,26-;/m0./s1
InChIKeyJELATOFFCGQVSJ-AUMQKKOASA-N
MW507.58 g/mol
LogP6.37
Rot. Bonds8

About N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane

N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane (PubChem CID 158892710) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane
PubChem CID158892710
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane
SMILESC.COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2(C)CC2)cc1F
InChIInChI=1S/C28H27F2N3O3.CH4/c1-17(32-27(34)28(2)12-13-28)26(18-4-11-25(35-3)23(30)15-18)36-22-9-10-24-19(14-22)16-31-33(24)21-7-5-20(29)6-8-21;/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34);1H4/t17-,26-;/m0./s1
InChIKeyJELATOFFCGQVSJ-AUMQKKOASA-N
XLogP6.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide
CID 59339695
2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
CID 59339893
N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide
CID 68800113
2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide
CID 58201648
N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 66812044
N-[(1S,2R)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-yl]cyclopropanecarboxamide;methane
CID 158669357
2-fluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 25012191
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
N-[(1R,2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-fluoro-2-methylpropanamide;methane
CID 159332447
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2-methoxyacetamide
CID 91266310
N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 69004993

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane?
The IUPAC name of N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane (CID 158892710) is N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane.
What is the SMILES notation for N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane?
The canonical SMILES for N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane is C.COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2(C)CC2)cc1F.
What is the InChIKey of N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane?
The InChIKey is JELATOFFCGQVSJ-AUMQKKOASA-N. The full InChI is InChI=1S/C28H27F2N3O3.CH4/c1-17(32-27(34)28(2)12-13-28)26(18-4-11-25(35-3)23(30)15-18)36-22-9-10-24-19(14-22)16-31-33(24)21-7-5-20(29)6-8-21;/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34);1H4/t17-,26-;/m0./s1.
What are the key properties of N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane?
N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane has a molecular weight of 507.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide;methane is sourced from PubChem (CID 158892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).