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

C30H31ClFN5O3 — CID 177196304

IUPACtert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)c1ccnc(Cl)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cn2)cc1
InChIInChI=1S/C30H31ClFN5O3/c1-18(35-26(38)24-11-12-33-27(31)36-24)19-5-7-20(8-6-19)25(23-10-9-22(32)15-34-23)21-13-30(14-21)16-37(17-30)28(39)40-29(2,3)4/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,35,38)/t18-/m1/s1
InChIKeyJBQTWFDYKJHGEB-GOSISDBHSA-N
MW564.06 g/mol
LogP5.99
Rot. Bonds5

About 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

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 (PubChem CID 177196304) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177196304
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC Nametert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)c1ccnc(Cl)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cn2)cc1
InChIInChI=1S/C30H31ClFN5O3/c1-18(35-26(38)24-11-12-33-27(31)36-24)19-5-7-20(8-6-19)25(23-10-9-22(32)15-34-23)21-13-30(14-21)16-37(17-30)28(39)40-29(2,3)4/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,35,38)/t18-/m1/s1
InChIKeyJBQTWFDYKJHGEB-GOSISDBHSA-N
XLogP5.99
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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
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
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-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide
CID 177196578
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
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
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
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1ccnc(Cl)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-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is JBQTWFDYKJHGEB-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-18(35-26(38)24-11-12-33-27(31)36-24)19-5-7-20(8-6-19)25(23-10-9-22(32)15-34-23)21-13-30(14-21)16-37(17-30)28(39)40-29(2,3)4/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,35,38)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.06 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177196304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).