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

C36H44F4N6O4 — CID 162670307

IUPAC(2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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(-c2c(F)cc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIInChI=1S/C36H44F4N6O4/c1-4-24(47)9-7-6-8-10-27(44-34(49)25-20-35(25)12-15-46(5-2)16-13-35)32-42-21-28(43-32)31-26(37)17-22(18-29(31)50-3)33(48)45-30-19-23(11-14-41-30)36(38,39)40/h11,14,17-19,21,25,27H,4-10,12-13,15-16,20H2,1-3H3,(H,42,43)(H,44,49)(H,41,45,48)/t25-,27+/m1/s1
InChIKeyRUAMBLROXOJUCR-VPUSJEBWSA-N
MW700.78 g/mol
LogP7.10
Rot. Bonds15

About (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162670307) has the molecular formula C36H44F4N6O4 and a molecular weight of 700.78 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162670307
Molecular FormulaC36H44F4N6O4
Molecular Weight700.78 g/mol
Exact Mass700.34
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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(-c2c(F)cc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIInChI=1S/C36H44F4N6O4/c1-4-24(47)9-7-6-8-10-27(44-34(49)25-20-35(25)12-15-46(5-2)16-13-35)32-42-21-28(43-32)31-26(37)17-22(18-29(31)50-3)33(48)45-30-19-23(11-14-41-30)36(38,39)40/h11,14,17-19,21,25,27H,4-10,12-13,15-16,20H2,1-3H3,(H,42,43)(H,44,49)(H,41,45,48)/t25-,27+/m1/s1
InChIKeyRUAMBLROXOJUCR-VPUSJEBWSA-N
XLogP7.10
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 57.10
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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162670307) is (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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-fluoro-6-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-fluoro-6-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(-c2c(F)cc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RUAMBLROXOJUCR-VPUSJEBWSA-N. The full InChI is InChI=1S/C36H44F4N6O4/c1-4-24(47)9-7-6-8-10-27(44-34(49)25-20-35(25)12-15-46(5-2)16-13-35)32-42-21-28(43-32)31-26(37)17-22(18-29(31)50-3)33(48)45-30-19-23(11-14-41-30)36(38,39)40/h11,14,17-19,21,25,27H,4-10,12-13,15-16,20H2,1-3H3,(H,42,43)(H,44,49)(H,41,45,48)/t25-,27+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-[2-fluoro-6-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-fluoro-6-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 700.78 g/mol, XLogP of 7.10, 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-fluoro-6-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 162670307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).