N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide

C27H28FN3O3S — CID 69008012

IUPACN-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
SMILESCCSCc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)CO)cc1
InChIInChI=1S/C27H28FN3O3S/c1-3-35-17-19-4-6-20(7-5-19)27(18(2)30-26(33)16-32)34-24-12-13-25-21(14-24)15-29-31(25)23-10-8-22(28)9-11-23/h4-15,18,27,32H,3,16-17H2,1-2H3,(H,30,33)/t18-,27?/m0/s1
InChIKeyBHHHDYNUGFIMDX-HSYKDVHTSA-N
MW493.60 g/mol
LogP5.03
Rot. Bonds10

About N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide (PubChem CID 69008012) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
PubChem CID69008012
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC NameN-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
SMILESCCSCc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)CO)cc1
InChIInChI=1S/C27H28FN3O3S/c1-3-35-17-19-4-6-20(7-5-19)27(18(2)30-26(33)16-32)34-24-12-13-25-21(14-24)15-29-31(25)23-10-8-22(28)9-11-23/h4-15,18,27,32H,3,16-17H2,1-2H3,(H,30,33)/t18-,27?/m0/s1
InChIKeyBHHHDYNUGFIMDX-HSYKDVHTSA-N
XLogP5.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide (CID 69008012) is N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide is CCSCc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)CO)cc1.
What is the InChIKey of N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide?
The InChIKey is BHHHDYNUGFIMDX-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-3-35-17-19-4-6-20(7-5-19)27(18(2)30-26(33)16-32)34-24-12-13-25-21(14-24)15-29-31(25)23-10-8-22(28)9-11-23/h4-15,18,27,32H,3,16-17H2,1-2H3,(H,30,33)/t18-,27?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide?
N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide has a molecular weight of 493.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(ethylsulfanylmethyl)phenyl]-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 69008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).