N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

C28H24F2N4O2S — CID 66812050

IUPACN-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(C)c(F)c2)s1
InChIInChI=1S/C28H24F2N4O2S/c1-16-4-5-19(13-24(16)30)26(18(3)33-27(35)28-31-14-17(2)37-28)36-23-10-11-25-20(12-23)15-32-34(25)22-8-6-21(29)7-9-22/h4-15,18,26H,1-3H3,(H,33,35)/t18-,26+/m0/s1
InChIKeyZQNWJLLUGYWACA-HFJWLAOPSA-N
MW518.59 g/mol
LogP6.32
Rot. Bonds7

About N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 66812050) has the molecular formula C28H24F2N4O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
PubChem CID66812050
Molecular FormulaC28H24F2N4O2S
Molecular Weight518.59 g/mol
Exact Mass518.16
IUPAC NameN-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(C)c(F)c2)s1
InChIInChI=1S/C28H24F2N4O2S/c1-16-4-5-19(13-24(16)30)26(18(3)33-27(35)28-31-14-17(2)37-28)36-23-10-11-25-20(12-23)15-32-34(25)22-8-6-21(29)7-9-22/h4-15,18,26H,1-3H3,(H,33,35)/t18-,26+/m0/s1
InChIKeyZQNWJLLUGYWACA-HFJWLAOPSA-N
XLogP6.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (CID 66812050) is N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(C)c(F)c2)s1.
What is the InChIKey of N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is ZQNWJLLUGYWACA-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H24F2N4O2S/c1-16-4-5-19(13-24(16)30)26(18(3)33-27(35)28-31-14-17(2)37-28)36-23-10-11-25-20(12-23)15-32-34(25)22-8-6-21(29)7-9-22/h4-15,18,26H,1-3H3,(H,33,35)/t18-,26+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(3-fluoro-4-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 66812050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).