(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide

C29H20F7N7O3S — CID 152782949

IUPAC(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(/N=C/c1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC2(CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H20F7N7O3S/c30-19-1-3-20(4-2-19)47(45,46)43-23(5-6-27(43)7-8-27)24(44)37-11-16-9-21(17-12-38-25(39-13-17)28(31,32)33)42-22(10-16)18-14-40-26(41-15-18)29(34,35)36/h1-4,9-15,23H,5-8H2/b37-11+/t23-/m0/s1
InChIKeyRPWKRUQQXLNJNX-CSDMIOCLSA-N
MW679.58 g/mol
LogP5.50
Rot. Bonds6

About (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide

(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 152782949) has the molecular formula C29H20F7N7O3S and a molecular weight of 679.58 g/mol. Its IUPAC name is (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
PubChem CID152782949
Molecular FormulaC29H20F7N7O3S
Molecular Weight679.58 g/mol
Exact Mass679.12
IUPAC Name(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(/N=C/c1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC2(CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H20F7N7O3S/c30-19-1-3-20(4-2-19)47(45,46)43-23(5-6-27(43)7-8-27)24(44)37-11-16-9-21(17-12-38-25(39-13-17)28(31,32)33)42-22(10-16)18-14-40-26(41-15-18)29(34,35)36/h1-4,9-15,23H,5-8H2/b37-11+/t23-/m0/s1
InChIKeyRPWKRUQQXLNJNX-CSDMIOCLSA-N
XLogP5.50
TPSA131.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide (CID 152782949) is (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide is O=C(/N=C/c1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC2(CC2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is RPWKRUQQXLNJNX-CSDMIOCLSA-N. The full InChI is InChI=1S/C29H20F7N7O3S/c30-19-1-3-20(4-2-19)47(45,46)43-23(5-6-27(43)7-8-27)24(44)37-11-16-9-21(17-12-38-25(39-13-17)28(31,32)33)42-22(10-16)18-14-40-26(41-15-18)29(34,35)36/h1-4,9-15,23H,5-8H2/b37-11+/t23-/m0/s1.
What are the key properties of (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?
(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 679.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 152782949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).