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

C37H44FN5O3 — CID 177196945

IUPACtert-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
SMILESC[C@@H](NC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C37H44FN5O3/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)46-36(2,3)4)26-6-8-27(9-7-26)33(28-10-12-31(38)13-11-28)30-19-37(20-30)23-41(5)24-37/h6-13,18,21-22,25H,14-17,19-20,23-24H2,1-5H3,(H,40,44)/t25-/m1/s1
InChIKeyZKACBHFBMQLXFV-RUZDIDTESA-N
MW625.79 g/mol
LogP6.30
Rot. Bonds6

About 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

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 (PubChem CID 177196945) has the molecular formula C37H44FN5O3 and a molecular weight of 625.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177196945
Molecular FormulaC37H44FN5O3
Molecular Weight625.79 g/mol
Exact Mass625.34
IUPAC Nametert-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
SMILESC[C@@H](NC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C37H44FN5O3/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)46-36(2,3)4)26-6-8-27(9-7-26)33(28-10-12-31(38)13-11-28)30-19-37(20-30)23-41(5)24-37/h6-13,18,21-22,25H,14-17,19-20,23-24H2,1-5H3,(H,40,44)/t25-/m1/s1
InChIKeyZKACBHFBMQLXFV-RUZDIDTESA-N
XLogP6.30
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196671
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]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
CID 177196442
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196944
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 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196854
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
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 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
CID 177196259
N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide
CID 177196458
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 177196799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZKACBHFBMQLXFV-RUZDIDTESA-N. The full InChI is InChI=1S/C37H44FN5O3/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)46-36(2,3)4)26-6-8-27(9-7-26)33(28-10-12-31(38)13-11-28)30-19-37(20-30)23-41(5)24-37/h6-13,18,21-22,25H,14-17,19-20,23-24H2,1-5H3,(H,40,44)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.79 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177196945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).