tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C33H37FN4O5 — CID 66812853

IUPACtert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H37FN4O5/c1-21(36-31(39)29-10-7-17-37(29)32(40)43-33(2,3)4)30(22-8-6-9-26(18-22)41-5)42-27-15-16-28-23(19-27)20-35-38(28)25-13-11-24(34)12-14-25/h6,8-9,11-16,18-21,29-30H,7,10,17H2,1-5H3,(H,36,39)/t21-,29?,30+/m0/s1
InChIKeyFUVCGRHYUMGGJZ-RUEZHYOMSA-N
MW588.68 g/mol
LogP6.20
Rot. Bonds8

About tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66812853) has the molecular formula C33H37FN4O5 and a molecular weight of 588.68 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID66812853
Molecular FormulaC33H37FN4O5
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Nametert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H37FN4O5/c1-21(36-31(39)29-10-7-17-37(29)32(40)43-33(2,3)4)30(22-8-6-9-26(18-22)41-5)42-27-15-16-28-23(19-27)20-35-38(28)25-13-11-24(34)12-14-25/h6,8-9,11-16,18-21,29-30H,7,10,17H2,1-5H3,(H,36,39)/t21-,29?,30+/m0/s1
InChIKeyFUVCGRHYUMGGJZ-RUEZHYOMSA-N
XLogP6.20
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]furan-2-carboxamide
CID 25013162
N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide
CID 66813032
N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1,3-thiazole-2-carboxamide
CID 66812491
N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 69004993
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
2-fluoro-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 66812455
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 78015242
2,2,2-trifluoro-N-[(1R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 143701085
2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
CID 59339893
(2S)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 57432087
(2S)-1-[3-[5-[(2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 143897072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 66812853) is tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FUVCGRHYUMGGJZ-RUEZHYOMSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-21(36-31(39)29-10-7-17-37(29)32(40)43-33(2,3)4)30(22-8-6-9-26(18-22)41-5)42-27-15-16-28-23(19-27)20-35-38(28)25-13-11-24(34)12-14-25/h6,8-9,11-16,18-21,29-30H,7,10,17H2,1-5H3,(H,36,39)/t21-,29?,30+/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66812853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).