trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate

C31H32FN3O4 — CID 91432433

IUPACtrans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate
SMILESCc1cc([C@H]2C[C@@H]2C(=O)OC(C)(C)C)ccc1-c1noc(-c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C31H32FN3O4/c1-17(2)37-29-25(19-7-10-22(32)11-8-19)14-21(16-33-29)28-34-27(35-39-28)23-12-9-20(13-18(23)3)24-15-26(24)30(36)38-31(4,5)6/h7-14,16-17,24,26H,15H2,1-6H3/t24-,26+/m1/s1
InChIKeyHDPURBWTSIRDBR-RSXGOPAZSA-N
MW529.61 g/mol
LogP7.15
Rot. Bonds7

About trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate (PubChem CID 91432433) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate
PubChem CID91432433
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Nametrans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate
SMILESCc1cc([C@H]2C[C@@H]2C(=O)OC(C)(C)C)ccc1-c1noc(-c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C31H32FN3O4/c1-17(2)37-29-25(19-7-10-22(32)11-8-19)14-21(16-33-29)28-34-27(35-39-28)23-12-9-20(13-18(23)3)24-15-26(24)30(36)38-31(4,5)6/h7-14,16-17,24,26H,15H2,1-6H3/t24-,26+/m1/s1
InChIKeyHDPURBWTSIRDBR-RSXGOPAZSA-N
XLogP7.15
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-(5-(5-Chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11697013
3-(4-(5-(5-Chloro-6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11626664
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 44129293
3-(4-(5-(6-Isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412659
2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11504766
3-[3-Methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11547652
2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11554804
2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11705427
2-Fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25256279
4-[5-(5-Chloro-6-isobutoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 25256380
4-[5-(5-Chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 25256382
5-{5-[4-(Ethyloxy)-3,5-difluorophenyl]-1,2,4-oxadiazol-3-yl}isoquinoline
CID 44476491

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate (CID 91432433) is trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate is Cc1cc([C@H]2C[C@@H]2C(=O)OC(C)(C)C)ccc1-c1noc(-c2cnc(OC(C)C)c(-c3ccc(F)cc3)c2)n1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?
The InChIKey is HDPURBWTSIRDBR-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-17(2)37-29-25(19-7-10-22(32)11-8-19)14-21(16-33-29)28-34-27(35-39-28)23-12-9-20(13-18(23)3)24-15-26(24)30(36)38-31(4,5)6/h7-14,16-17,24,26H,15H2,1-6H3/t24-,26+/m1/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[4-[5-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91432433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).