tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate

C35H42F3N3O3 — CID 153127108

IUPACtert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)C[C@H](c2ccncc2CCc2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)n2)C1
InChIInChI=1S/C35H42F3N3O3/c1-22-15-23(18-32(42)44-35(2,3)4)17-25(16-22)28-9-10-39-21-24(28)5-6-26-7-8-29(36)34(40-26)33-30(37)19-27(20-31(33)38)41-11-13-43-14-12-41/h7-10,19-23,25H,5-6,11-18H2,1-4H3/t22-,23+,25-/m1/s1
InChIKeyVVZVFIKCTOZAOP-GIFXNVAJSA-N
MW609.73 g/mol
LogP7.43
Rot. Bonds8

About tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate

tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate (PubChem CID 153127108) has the molecular formula C35H42F3N3O3 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate
PubChem CID153127108
Molecular FormulaC35H42F3N3O3
Molecular Weight609.73 g/mol
Exact Mass609.32
IUPAC Nametert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)C[C@H](c2ccncc2CCc2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)n2)C1
InChIInChI=1S/C35H42F3N3O3/c1-22-15-23(18-32(42)44-35(2,3)4)17-25(16-22)28-9-10-39-21-24(28)5-6-26-7-8-29(36)34(40-26)33-30(37)19-27(20-31(33)38)41-11-13-43-14-12-41/h7-10,19-23,25H,5-6,11-18H2,1-4H3/t22-,23+,25-/m1/s1
InChIKeyVVZVFIKCTOZAOP-GIFXNVAJSA-N
XLogP7.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate (CID 153127108) is tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate is C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)C[C@H](c2ccncc2CCc2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)n2)C1.
What is the InChIKey of tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate?
The InChIKey is VVZVFIKCTOZAOP-GIFXNVAJSA-N. The full InChI is InChI=1S/C35H42F3N3O3/c1-22-15-23(18-32(42)44-35(2,3)4)17-25(16-22)28-9-10-39-21-24(28)5-6-26-7-8-29(36)34(40-26)33-30(37)19-27(20-31(33)38)41-11-13-43-14-12-41/h7-10,19-23,25H,5-6,11-18H2,1-4H3/t22-,23+,25-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate?
tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate has a molecular weight of 609.73 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3R,5R)-3-[3-[2-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylcyclohexyl]acetate is sourced from PubChem (CID 153127108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).