tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate

C30H38FN3O5 — CID 162752516

IUPACtert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(O[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cnn([C@@H]3CCCCO3)c2c1
InChIInChI=1S/C30H38FN3O5/c1-5-18-13-26(35)24(31)16-22(18)19-12-25-23(17-32-34(25)28-8-6-7-11-37-28)27(14-19)38-21-10-9-20(15-21)33-29(36)39-30(2,3)4/h12-14,16-17,20-21,28,35H,5-11,15H2,1-4H3,(H,33,36)/t20-,21-,28-/m0/s1
InChIKeyKEMSREWVIAKEED-CZBREUMFSA-N
MW539.65 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate (PubChem CID 162752516) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate
PubChem CID162752516
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Nametert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(O[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cnn([C@@H]3CCCCO3)c2c1
InChIInChI=1S/C30H38FN3O5/c1-5-18-13-26(35)24(31)16-22(18)19-12-25-23(17-32-34(25)28-8-6-7-11-37-28)27(14-19)38-21-10-9-20(15-21)33-29(36)39-30(2,3)4/h12-14,16-17,20-21,28,35H,5-11,15H2,1-4H3,(H,33,36)/t20-,21-,28-/m0/s1
InChIKeyKEMSREWVIAKEED-CZBREUMFSA-N
XLogP6.63
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate
CID 23134523
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate
CID 23134622
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
CID 66919416
tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate
CID 66919496
N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide
CID 126701543
Tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459614
Tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459656
3-[[6-(3-Fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 137471115
Tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137471163
4-[4-[2-(Azetidin-3-yl)propan-2-yloxy]-1-(oxan-2-yl)indazol-6-yl]-2-fluorophenol
CID 137471169
4-[4-(Azetidin-3-ylmethoxy)-1-(oxan-2-yl)indazol-6-yl]-2-fluorophenol
CID 137471192
N-[(3R)-3-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxy-2-methylbutyl]acetamide
CID 139324973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate (CID 162752516) is tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate is CCc1cc(O)c(F)cc1-c1cc(O[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cnn([C@@H]3CCCCO3)c2c1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate?
The InChIKey is KEMSREWVIAKEED-CZBREUMFSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-5-18-13-26(35)24(31)16-22(18)19-12-25-23(17-32-34(25)28-8-6-7-11-37-28)27(14-19)38-21-10-9-20(15-21)33-29(36)39-30(2,3)4/h12-14,16-17,20-21,28,35H,5-11,15H2,1-4H3,(H,33,36)/t20-,21-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate has a molecular weight of 539.65 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate is sourced from PubChem (CID 162752516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).