tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

C34H38FN5O5 — CID 177196289

IUPACtert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)c1ccnc(O[C@@H]2CCOC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cn2)cc1
InChIInChI=1S/C34H38FN5O5/c1-21(38-30(41)28-11-13-36-31(39-28)44-26-12-14-43-18-26)22-5-7-23(8-6-22)29(27-10-9-25(35)17-37-27)24-15-34(16-24)19-40(20-34)32(42)45-33(2,3)4/h5-11,13,17,21,26H,12,14-16,18-20H2,1-4H3,(H,38,41)/t21-,26-/m1/s1
InChIKeyVXVCTOBNOJXXNS-QFQXNSOFSA-N
MW615.71 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177196289) has the molecular formula C34H38FN5O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177196289
Molecular FormulaC34H38FN5O5
Molecular Weight615.71 g/mol
Exact Mass615.29
IUPAC Nametert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)c1ccnc(O[C@@H]2CCOC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cn2)cc1
InChIInChI=1S/C34H38FN5O5/c1-21(38-30(41)28-11-13-36-31(39-28)44-26-12-14-43-18-26)22-5-7-23(8-6-22)29(27-10-9-25(35)17-37-27)24-15-34(16-24)19-40(20-34)32(42)45-33(2,3)4/h5-11,13,17,21,26H,12,14-16,18-20H2,1-4H3,(H,38,41)/t21-,26-/m1/s1
InChIKeyVXVCTOBNOJXXNS-QFQXNSOFSA-N
XLogP5.50
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-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

tert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196304
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[[2-(oxan-4-yl)pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196921
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196854
tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
CID 177196259
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196965
N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide
CID 177196889
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 177196375
tert-butyl 4-[5-[[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 177196945
N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 177196387
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-6-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 177196594
5-(2,5-dihydrofuran-3-yl)-1-[1-(fluoromethyl)cyclopropyl]-N-[(1R)-1-[4-[(5-fluoro-2-pyridinyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 177196429
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide
CID 177196803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (CID 177196289) is tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is C[C@@H](NC(=O)c1ccnc(O[C@@H]2CCOC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cn2)cc1.
What is the InChIKey of tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VXVCTOBNOJXXNS-QFQXNSOFSA-N. The full InChI is InChI=1S/C34H38FN5O5/c1-21(38-30(41)28-11-13-36-31(39-28)44-26-12-14-43-18-26)22-5-7-23(8-6-22)29(27-10-9-25(35)17-37-27)24-15-34(16-24)19-40(20-34)32(42)45-33(2,3)4/h5-11,13,17,21,26H,12,14-16,18-20H2,1-4H3,(H,38,41)/t21-,26-/m1/s1.
What are the key properties of tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177196289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).