(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C36H45F3N6O4 — CID 162655735

IUPAC(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIInChI=1S/C36H45F3N6O4/c1-4-25(46)9-7-6-8-10-28(43-34(48)27-21-35(27)14-17-45(5-2)18-15-35)32-41-22-29(42-32)26-12-11-23(19-30(26)49-3)33(47)44-31-20-24(13-16-40-31)36(37,38)39/h11-13,16,19-20,22,27-28H,4-10,14-15,17-18,21H2,1-3H3,(H,41,42)(H,43,48)(H,40,44,47)/t27-,28+/m1/s1
InChIKeyAECGLXAAHBEOEW-IZLXSDGUSA-N
MW682.79 g/mol
LogP6.96
Rot. Bonds15

About (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162655735) has the molecular formula C36H45F3N6O4 and a molecular weight of 682.79 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162655735
Molecular FormulaC36H45F3N6O4
Molecular Weight682.79 g/mol
Exact Mass682.35
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIInChI=1S/C36H45F3N6O4/c1-4-25(46)9-7-6-8-10-28(43-34(48)27-21-35(27)14-17-45(5-2)18-15-35)32-41-22-29(42-32)26-12-11-23(19-30(26)49-3)33(47)44-31-20-24(13-16-40-31)36(37,38)39/h11-13,16,19-20,22,27-28H,4-10,14-15,17-18,21H2,1-3H3,(H,41,42)(H,43,48)(H,40,44,47)/t27-,28+/m1/s1
InChIKeyAECGLXAAHBEOEW-IZLXSDGUSA-N
XLogP6.96
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide 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 (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162655735) is (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is AECGLXAAHBEOEW-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H45F3N6O4/c1-4-25(46)9-7-6-8-10-28(43-34(48)27-21-35(27)14-17-45(5-2)18-15-35)32-41-22-29(42-32)26-12-11-23(19-30(26)49-3)33(47)44-31-20-24(13-16-40-31)36(37,38)39/h11-13,16,19-20,22,27-28H,4-10,14-15,17-18,21H2,1-3H3,(H,41,42)(H,43,48)(H,40,44,47)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 682.79 g/mol, XLogP of 6.96, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162655735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).